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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:02:32 UTC

Update Date

2021-09-26 22:54:47 UTC

HMDB ID

HMDB0245998

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,3'-Diaminobenzidine

Description

3,3'-Diaminobenzidine, also known as DAB or diaminobenzidine, 3,3', belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions. Based on a literature review a significant number of articles have been published on 3,3'-Diaminobenzidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,3'-diaminobenzidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,3'-Diaminobenzidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0245998
     RDKit          3D
3,3'-Diaminobenzidine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -4.8859   -0.3716   -0.4893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -0.3220   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -1.4062   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -1.2989   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -0.1319    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -0.0352    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    0.7656    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    0.8842    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    0.1983    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    0.2867    0.8089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -0.5975   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -1.2813   -1.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -0.7257   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    0.9570    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    0.8642    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862    1.9510    0.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569   -0.3940    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630   -0.3865   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -2.3204   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004   -2.1820   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    1.2884    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    1.5076    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    1.1768    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917   -0.5184    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850   -0.8899   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -2.2622   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -1.3544   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056    1.8771    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    2.3607   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623    2.3606    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 15  2  1  0
 13  6  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 16 30  1  0
M  END

  Mrv1572004191604282D          

 16 17  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245998

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(N)C=C(C=C1)C1=CC(N)=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2

> <INCHI_KEY>
HSTOKWSFWGCZMH-UHFFFAOYSA-N

> <FORMULA>
C12H14N4

> <MOLECULAR_WEIGHT>
214.272

> <EXACT_MASS>
214.121846467

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.833651647261934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1,1'-biphenyl]-3,3',4,4'-tetramine

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.3047673619999998

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.7554470820644985

> <JCHEM_POLAR_SURFACE_AREA>
104.08

> <JCHEM_REFRACTIVITY>
69.99580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1,1'-biphenyl]-3,3',4,4'-tetramine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245998
     RDKit          3D
3,3'-Diaminobenzidine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -4.8859   -0.3716   -0.4893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -0.3220   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -1.4062   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -1.2989   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -0.1319    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -0.0352    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    0.7656    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    0.8842    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    0.1983    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    0.2867    0.8089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -0.5975   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -1.2813   -1.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -0.7257   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    0.9570    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    0.8642    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862    1.9510    0.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569   -0.3940    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630   -0.3865   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -2.3204   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004   -2.1820   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    1.2884    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    1.5076    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    1.1768    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917   -0.5184    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850   -0.8899   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -2.2622   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -1.3544   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056    1.8771    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    2.3607   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623    2.3606    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 15  2  1  0
 13  6  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    1    5    8                                                  
CONECT    8    2    6    7                                                  
CONECT    9    3   11   13                                                  
CONECT   10    4   12   14                                                  
CONECT   11    5    9   15                                                  
CONECT   12    6   10   16                                                  
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   11                                                            
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0245998
HETATM    1  N1  UNL     1      -4.886  -0.372  -0.489  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.474  -0.322  -0.321  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.663  -1.406  -0.615  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.300  -1.299  -0.429  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.722  -0.132   0.045  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.727  -0.035   0.230  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.219   0.766   1.245  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.593   0.884   1.448  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.474   0.198   0.631  1.00  0.00           C  
HETATM   10  N2  UNL     1       4.880   0.287   0.809  1.00  0.00           N  
HETATM   11  C9  UNL     1       2.963  -0.597  -0.379  1.00  0.00           C  
HETATM   12  N3  UNL     1       3.891  -1.281  -1.201  1.00  0.00           N  
HETATM   13  C10 UNL     1       1.588  -0.726  -0.594  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.551   0.957   0.340  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.915   0.864   0.158  1.00  0.00           C  
HETATM   16  N4  UNL     1      -3.786   1.951   0.445  1.00  0.00           N  
HETATM   17  H1  UNL     1      -5.557  -0.394   0.311  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.263  -0.387  -1.481  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.142  -2.320  -0.990  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.700  -2.182  -0.678  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.504   1.288   1.868  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.990   1.508   2.243  1.00  0.00           H  
HETATM   23  H7  UNL     1       5.313   1.177   1.130  1.00  0.00           H  
HETATM   24  H8  UNL     1       5.492  -0.518   0.625  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.785  -0.890  -1.560  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.670  -2.262  -1.475  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.187  -1.354  -1.392  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.106   1.877   0.713  1.00  0.00           H  
HETATM   29  H13 UNL     1      -4.449   2.361  -0.252  1.00  0.00           H  
HETATM   30  H14 UNL     1      -3.762   2.361   1.403  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   14
CONECT    6    7    7   13
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   11
CONECT   10   23   24
CONECT   11   12   13   13
CONECT   12   25   26
CONECT   13   27
CONECT   14   15   15   28
CONECT   15   16
CONECT   16   29   30
END

HMDB0245998
     RDKit          3D
3,3'-Diaminobenzidine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -4.8859   -0.3716   -0.4893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -0.3220   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -1.4062   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -1.2989   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -0.1319    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -0.0352    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    0.7656    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    0.8842    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    0.1983    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    0.2867    0.8089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -0.5975   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -1.2813   -1.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -0.7257   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    0.9570    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    0.8642    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862    1.9510    0.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569   -0.3940    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630   -0.3865   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -2.3204   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004   -2.1820   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    1.2884    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    1.5076    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    1.1768    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917   -0.5184    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850   -0.8899   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -2.2622   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -1.3544   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056    1.8771    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    2.3607   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623    2.3606    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 15  2  1  0
 13  6  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1,1'-Biphenyl)-3,3',4,4'-tetramine	ChEBI
3,3',4,4'-Biphenyltetramine	ChEBI
3,3',4,4'-Diphenyltetramine	ChEBI
3,3',4,4'-Tetraaminobiphenyl	ChEBI
3,3',4,4'-Tetraaminodiphenyl	ChEBI
3,3',4,4'-Tetraminobiphenyl	ChEBI
3,3'-Diaminobenzidene	ChEBI
Biphenyl-3,3',4,4'-tetrayltetraamine	ChEBI
DAB	ChEBI
3,3-Diaminobenzidine	HMDB
Diaminobenzidine, 3,3'	HMDB
Diaminobenzidine, 3,3	HMDB
3,3' Diaminobenzidine	HMDB
3,3 Diaminobenzidine	HMDB
3,3'-Diaminobenzidine	MeSH

Chemical Formula

C₁₂H₁₄N₄

Average Molecular Weight

214.272

Monoisotopic Molecular Weight

214.121846467

IUPAC Name

[1,1'-biphenyl]-3,3',4,4'-tetramine

Traditional Name

[1,1'-biphenyl]-3,3',4,4'-tetramine

CAS Registry Number

Not Available

SMILES

NC1=C(N)C=C(C=C1)C1=CC(N)=C(N)C=C1

InChI Identifier

InChI=1S/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2

InChI Key

HSTOKWSFWGCZMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

3,3'-disubstituted benzidines

Alternative Parents

Substituents

3,3'-disubstituted benzidine
Aniline or substituted anilines
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.24	ALOGPS
logP	0.3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	4.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	104.08 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	70 m³·mol⁻¹	ChemAxon
Polarizability	23.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	159.394	30932474
DeepCCS	[M-H]-	157.005	30932474
DeepCCS	[M-2H]-	189.929	30932474
DeepCCS	[M+Na]+	165.456	30932474
AllCCS	[M+H]+	151.0	32859911
AllCCS	[M+H-H2O]+	146.9	32859911
AllCCS	[M+NH4]+	154.9	32859911
AllCCS	[M+Na]+	156.0	32859911
AllCCS	[M-H]-	151.2	32859911
AllCCS	[M+Na-2H]-	151.3	32859911
AllCCS	[M+HCOO]-	151.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3'-Diaminobenzidine	NC1=C(N)C=C(C=C1)C1=CC(N)=C(N)C=C1	3487.3	Standard polar	33892256
3,3'-Diaminobenzidine	NC1=C(N)C=C(C=C1)C1=CC(N)=C(N)C=C1	2347.6	Standard non polar	33892256
3,3'-Diaminobenzidine	NC1=C(N)C=C(C=C1)C1=CC(N)=C(N)C=C1	2694.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,3'-Diaminobenzidine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N	2757.8	Semi standard non polar	33892256
3,3'-Diaminobenzidine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N	2674.8	Standard non polar	33892256
3,3'-Diaminobenzidine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N	4693.3	Standard polar	33892256
3,3'-Diaminobenzidine,1TMS,isomer #2	C[Si](C)(C)NC1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N	2758.1	Semi standard non polar	33892256
3,3'-Diaminobenzidine,1TMS,isomer #2	C[Si](C)(C)NC1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N	2638.7	Standard non polar	33892256
3,3'-Diaminobenzidine,1TMS,isomer #2	C[Si](C)(C)NC1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N	4698.5	Standard polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N)=C2)C=C1N	2834.6	Semi standard non polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N)=C2)C=C1N	2795.7	Standard non polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N)=C2)C=C1N	3958.9	Standard polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N[Si](C)(C)C)=C2)C=C1N	2836.6	Semi standard non polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N[Si](C)(C)C)=C2)C=C1N	2765.1	Standard non polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N[Si](C)(C)C)=C2)C=C1N	3947.2	Standard polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N[Si](C)(C)C	2802.0	Semi standard non polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N[Si](C)(C)C	2799.3	Standard non polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N[Si](C)(C)C	4223.4	Standard polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N)[Si](C)(C)C	2824.5	Semi standard non polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N)[Si](C)(C)C	2684.2	Standard non polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N)[Si](C)(C)C	4489.9	Standard polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #5	C[Si](C)(C)NC1=CC(C2=CC=C(N)C(N[Si](C)(C)C)=C2)=CC=C1N	2833.7	Semi standard non polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #5	C[Si](C)(C)NC1=CC(C2=CC=C(N)C(N[Si](C)(C)C)=C2)=CC=C1N	2737.9	Standard non polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #5	C[Si](C)(C)NC1=CC(C2=CC=C(N)C(N[Si](C)(C)C)=C2)=CC=C1N	3934.7	Standard polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #6	C[Si](C)(C)N(C1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N)[Si](C)(C)C	2809.6	Semi standard non polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #6	C[Si](C)(C)N(C1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N)[Si](C)(C)C	2695.3	Standard non polar	33892256
3,3'-Diaminobenzidine,2TMS,isomer #6	C[Si](C)(C)N(C1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N)[Si](C)(C)C	4495.1	Standard polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N[Si](C)(C)C)=C2)C=C1N	2815.2	Semi standard non polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N[Si](C)(C)C)=C2)C=C1N	2936.8	Standard non polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N[Si](C)(C)C)=C2)C=C1N	3593.3	Standard polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)C=C1N	2866.0	Semi standard non polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)C=C1N	2858.5	Standard non polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)C=C1N	3690.6	Standard polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #3	C[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C)C(N[Si](C)(C)C)=C2)=CC=C1N	2799.6	Semi standard non polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #3	C[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C)C(N[Si](C)(C)C)=C2)=CC=C1N	2913.0	Standard non polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #3	C[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C)C(N[Si](C)(C)C)=C2)=CC=C1N	3557.8	Standard polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #4	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)=CC=C1N	2840.9	Semi standard non polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #4	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)=CC=C1N	2847.9	Standard non polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #4	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)=CC=C1N	3673.7	Standard polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #5	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N	2815.6	Semi standard non polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #5	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N	2833.8	Standard non polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #5	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N	3691.4	Standard polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #6	C[Si](C)(C)NC1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2844.5	Semi standard non polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #6	C[Si](C)(C)NC1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2846.3	Standard non polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #6	C[Si](C)(C)NC1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	4058.5	Standard polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #7	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	2833.9	Semi standard non polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #7	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	2864.0	Standard non polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #7	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	4057.3	Standard polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #8	C[Si](C)(C)NC1=CC(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N	2800.9	Semi standard non polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #8	C[Si](C)(C)NC1=CC(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N	2826.2	Standard non polar	33892256
3,3'-Diaminobenzidine,3TMS,isomer #8	C[Si](C)(C)NC1=CC(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N	3674.2	Standard polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N[Si](C)(C)C)=C2)C=C1N[Si](C)(C)C	2847.2	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N[Si](C)(C)C)=C2)C=C1N[Si](C)(C)C	3054.9	Standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N[Si](C)(C)C)=C2)C=C1N[Si](C)(C)C	3283.4	Standard polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #10	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2848.0	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #10	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2953.8	Standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #10	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3907.5	Standard polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #11	C[Si](C)(C)N(C1=CC(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N)[Si](C)(C)C	2848.5	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #11	C[Si](C)(C)N(C1=CC(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N)[Si](C)(C)C	2980.5	Standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #11	C[Si](C)(C)N(C1=CC(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N)[Si](C)(C)C	3422.4	Standard polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)C=C1N[Si](C)(C)C	2885.1	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)C=C1N[Si](C)(C)C	2969.6	Standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)C=C1N[Si](C)(C)C	3296.2	Standard polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N[Si](C)(C)C)=C2)C=C1N	2884.0	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N[Si](C)(C)C)=C2)C=C1N	2944.7	Standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #3	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N[Si](C)(C)C)=C2)C=C1N	3441.9	Standard polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #4	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N	2874.0	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #4	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N	2959.0	Standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #4	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N	3438.9	Standard polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #5	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)C=C1N)[Si](C)(C)C	2910.1	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #5	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)C=C1N)[Si](C)(C)C	2996.6	Standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #5	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)C=C1N)[Si](C)(C)C	3424.2	Standard polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #6	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N[Si](C)(C)C	2832.3	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #6	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N[Si](C)(C)C	2967.6	Standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #6	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N[Si](C)(C)C	3289.9	Standard polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #7	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N[Si](C)(C)C)=C2)=CC=C1N	2864.5	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #7	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N[Si](C)(C)C)=C2)=CC=C1N	2948.3	Standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #7	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N[Si](C)(C)C)=C2)=CC=C1N	3404.9	Standard polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #8	C[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N	2852.7	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #8	C[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N	2964.6	Standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #8	C[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N	3402.4	Standard polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #9	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N)[Si](C)(C)C	2877.4	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #9	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N)[Si](C)(C)C	2990.9	Standard non polar	33892256
3,3'-Diaminobenzidine,4TMS,isomer #9	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N)[Si](C)(C)C	3423.2	Standard polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N[Si](C)(C)C)=C2)C=C1N[Si](C)(C)C	2957.0	Semi standard non polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N[Si](C)(C)C)=C2)C=C1N[Si](C)(C)C	3027.9	Standard non polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N[Si](C)(C)C)=C2)C=C1N[Si](C)(C)C	3079.2	Standard polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N[Si](C)(C)C	2941.6	Semi standard non polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N[Si](C)(C)C	3063.5	Standard non polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N[Si](C)(C)C	3070.5	Standard polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #3	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2992.4	Semi standard non polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #3	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3071.6	Standard non polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #3	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3162.6	Standard polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #4	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	2984.4	Semi standard non polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #4	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	3094.0	Standard non polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #4	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	3161.1	Standard polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #5	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N	2949.4	Semi standard non polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #5	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N	3034.6	Standard non polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #5	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N	3330.1	Standard polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #6	C[Si](C)(C)NC1=CC(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2949.9	Semi standard non polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #6	C[Si](C)(C)NC1=CC(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3090.7	Standard non polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #6	C[Si](C)(C)NC1=CC(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3159.3	Standard polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #7	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	2947.6	Semi standard non polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #7	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	3102.3	Standard non polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #7	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	3157.7	Standard polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #8	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N	2912.3	Semi standard non polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #8	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N	3041.6	Standard non polar	33892256
3,3'-Diaminobenzidine,5TMS,isomer #8	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N	3298.7	Standard polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #1	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N[Si](C)(C)C)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3086.9	Semi standard non polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #1	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N[Si](C)(C)C)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3100.3	Standard non polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #1	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N[Si](C)(C)C)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2937.2	Standard polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N[Si](C)(C)C	3038.7	Semi standard non polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N[Si](C)(C)C	3099.4	Standard non polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N[Si](C)(C)C	2973.6	Standard polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #3	C[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3084.7	Semi standard non polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #3	C[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3118.1	Standard non polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #3	C[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2933.8	Standard polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #4	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	3086.0	Semi standard non polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #4	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	3126.3	Standard non polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #4	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	2929.9	Standard polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #5	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N)[Si](C)(C)C	3071.8	Semi standard non polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #5	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N)[Si](C)(C)C	3194.0	Standard non polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #5	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N)[Si](C)(C)C	3093.9	Standard polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #6	C[Si](C)(C)N(C1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N)[Si](C)(C)C	3030.9	Semi standard non polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #6	C[Si](C)(C)N(C1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N)[Si](C)(C)C	3209.7	Standard non polar	33892256
3,3'-Diaminobenzidine,6TMS,isomer #6	C[Si](C)(C)N(C1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N)[Si](C)(C)C	3092.3	Standard polar	33892256
3,3'-Diaminobenzidine,7TMS,isomer #1	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3157.5	Semi standard non polar	33892256
3,3'-Diaminobenzidine,7TMS,isomer #1	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	3180.3	Standard non polar	33892256
3,3'-Diaminobenzidine,7TMS,isomer #1	C[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2828.2	Standard polar	33892256
3,3'-Diaminobenzidine,7TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	3168.4	Semi standard non polar	33892256
3,3'-Diaminobenzidine,7TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	3180.3	Standard non polar	33892256
3,3'-Diaminobenzidine,7TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C	2825.3	Standard polar	33892256
3,3'-Diaminobenzidine,8TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3240.0	Semi standard non polar	33892256
3,3'-Diaminobenzidine,8TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3249.2	Standard non polar	33892256
3,3'-Diaminobenzidine,8TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C2)C=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2764.9	Standard polar	33892256
3,3'-Diaminobenzidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N	3053.8	Semi standard non polar	33892256
3,3'-Diaminobenzidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N	2892.2	Standard non polar	33892256
3,3'-Diaminobenzidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N	4691.9	Standard polar	33892256
3,3'-Diaminobenzidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N	3051.4	Semi standard non polar	33892256
3,3'-Diaminobenzidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N	2848.1	Standard non polar	33892256
3,3'-Diaminobenzidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N	4694.6	Standard polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N)=C2)C=C1N	3466.5	Semi standard non polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N)=C2)C=C1N	3267.7	Standard non polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N)=C2)C=C1N	3985.6	Standard polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1N	3462.3	Semi standard non polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1N	3233.4	Standard non polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1N	3969.8	Standard polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N[Si](C)(C)C(C)(C)C	3426.3	Semi standard non polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N[Si](C)(C)C(C)(C)C	3260.7	Standard non polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N[Si](C)(C)C(C)(C)C	4202.7	Standard polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N)[Si](C)(C)C(C)(C)C	3352.6	Semi standard non polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N)[Si](C)(C)C(C)(C)C	3130.5	Standard non polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N)[Si](C)(C)C(C)(C)C	4374.5	Standard polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N)C(N[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	3450.7	Semi standard non polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N)C(N[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	3195.6	Standard non polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N)C(N[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	3953.6	Standard polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N)[Si](C)(C)C(C)(C)C	3316.4	Semi standard non polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N)[Si](C)(C)C(C)(C)C	3142.8	Standard non polar	33892256
3,3'-Diaminobenzidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N)[Si](C)(C)C(C)(C)C	4374.7	Standard polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1N	3613.2	Semi standard non polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1N	3620.9	Standard non polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1N	3737.1	Standard polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)C=C1N	3601.3	Semi standard non polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)C=C1N	3539.5	Standard non polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)C=C1N	3797.1	Standard polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	3593.9	Semi standard non polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	3600.4	Standard non polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	3707.1	Standard polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)=CC=C1N	3568.6	Semi standard non polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)=CC=C1N	3522.1	Standard non polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)=CC=C1N	3781.4	Standard polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N	3547.7	Semi standard non polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N	3536.6	Standard non polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N	3793.8	Standard polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3533.3	Semi standard non polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3506.2	Standard non polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N)C(N)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4099.8	Standard polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3531.0	Semi standard non polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3548.5	Standard non polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4096.0	Standard polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	3516.4	Semi standard non polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	3520.3	Standard non polar	33892256
3,3'-Diaminobenzidine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	3778.3	Standard polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1N[Si](C)(C)C(C)(C)C	3805.2	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1N[Si](C)(C)C(C)(C)C	3947.4	Standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1N[Si](C)(C)C(C)(C)C	3522.6	Standard polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3692.5	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3793.7	Standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N)=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4069.7	Standard polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C1=CC(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N)[Si](C)(C)C(C)(C)C	3684.9	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C1=CC(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N)[Si](C)(C)C(C)(C)C	3829.8	Standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C1=CC(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N)[Si](C)(C)C(C)(C)C	3654.1	Standard polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)C=C1N[Si](C)(C)C(C)(C)C	3811.1	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)C=C1N[Si](C)(C)C(C)(C)C	3881.7	Standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)C=C1N[Si](C)(C)C(C)(C)C	3544.1	Standard polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1N	3793.7	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1N	3862.6	Standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1N	3658.9	Standard polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N	3774.9	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N	3887.6	Standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N	3653.4	Standard polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)C=C1N)[Si](C)(C)C(C)(C)C	3827.4	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)C=C1N)[Si](C)(C)C(C)(C)C	3839.2	Standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)C=C1N)[Si](C)(C)C(C)(C)C	3651.8	Standard polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N[Si](C)(C)C(C)(C)C	3736.2	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N[Si](C)(C)C(C)(C)C	3885.9	Standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N[Si](C)(C)C(C)(C)C	3540.5	Standard polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	3760.5	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	3851.2	Standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	3638.2	Standard polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	3742.0	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	3878.0	Standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	3632.8	Standard polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N)[Si](C)(C)C(C)(C)C	3758.5	Semi standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N)[Si](C)(C)C(C)(C)C	3842.4	Standard non polar	33892256
3,3'-Diaminobenzidine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N)[Si](C)(C)C(C)(C)C	3653.1	Standard polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1N[Si](C)(C)C(C)(C)C	3997.9	Semi standard non polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1N[Si](C)(C)C(C)(C)C	4141.0	Standard non polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)C=C1N[Si](C)(C)C(C)(C)C	3504.6	Standard polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N[Si](C)(C)C(C)(C)C	3962.2	Semi standard non polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N[Si](C)(C)C(C)(C)C	4175.8	Standard non polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N[Si](C)(C)C(C)(C)C	3500.2	Standard polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4024.3	Semi standard non polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4100.0	Standard non polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3560.0	Standard polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3997.3	Semi standard non polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4125.7	Standard non polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3558.6	Standard polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N	3947.3	Semi standard non polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N	4086.1	Standard non polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N	3672.0	Standard polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3935.3	Semi standard non polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4128.9	Standard non polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3561.5	Standard polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3920.9	Semi standard non polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4144.1	Standard non polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3559.7	Standard polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	3904.9	Semi standard non polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	4097.9	Standard non polar	33892256
3,3'-Diaminobenzidine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N	3656.1	Standard polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4180.4	Semi standard non polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4317.5	Standard non polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3447.6	Standard polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N[Si](C)(C)C(C)(C)C	4160.8	Semi standard non polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N[Si](C)(C)C(C)(C)C	4334.7	Standard non polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N[Si](C)(C)C(C)(C)C	3469.8	Standard polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4153.8	Semi standard non polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4349.3	Standard non polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3443.9	Standard polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4144.4	Semi standard non polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4372.4	Standard non polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3440.3	Standard polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N)[Si](C)(C)C(C)(C)C	4190.4	Semi standard non polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N)[Si](C)(C)C(C)(C)C	4312.1	Standard non polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C=C1N)[Si](C)(C)C(C)(C)C	3582.1	Standard polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N)[Si](C)(C)C(C)(C)C	4129.4	Semi standard non polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N)[Si](C)(C)C(C)(C)C	4354.8	Standard non polar	33892256
3,3'-Diaminobenzidine,6TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=CC=C1N)[Si](C)(C)C(C)(C)C	3588.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3'-Diaminobenzidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-1970000000-e300db96232e69d8389e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3'-Diaminobenzidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diaminobenzidine 10V, Positive-QTOF	splash10-0002-0940000000-a021c5af17798249ceb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diaminobenzidine 20V, Positive-QTOF	splash10-0002-0910000000-13cf2284a80ad04e41b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diaminobenzidine 40V, Positive-QTOF	splash10-00xr-0900000000-61263896d7cde2851570	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diaminobenzidine 10V, Negative-QTOF	splash10-03di-0090000000-5ddc23864e786f6aa7f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diaminobenzidine 20V, Negative-QTOF	splash10-03dj-0590000000-e5a08fcfd0677816e1fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diaminobenzidine 40V, Negative-QTOF	splash10-01ot-3940000000-7c0e93994436f6bb32fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diaminobenzidine 10V, Negative-QTOF	splash10-03di-0090000000-93057deb8db133f12abf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diaminobenzidine 20V, Negative-QTOF	splash10-01ot-0950000000-f17111d6e3240924529a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diaminobenzidine 40V, Negative-QTOF	splash10-000t-0900000000-e9da7f605fd51e0b65f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diaminobenzidine 10V, Positive-QTOF	splash10-014i-0290000000-4e3c6c450f6a9b09ef99	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diaminobenzidine 20V, Positive-QTOF	splash10-00kb-0950000000-a65f92fe1a131e0d3933	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Diaminobenzidine 40V, Positive-QTOF	splash10-05fs-0900000000-bc8fca766c67c27439b9	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6804

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3,3'-Diaminobenzidine

METLIN ID

Not Available

PubChem Compound

7071

PDB ID

Not Available

ChEBI ID

90994

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1442291

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3,3'-Diaminobenzidine (HMDB0245998)

MOL for HMDB0245998 (3,3'-Diaminobenzidine)

3D MOL for HMDB0245998 (3,3'-Diaminobenzidine)

3D SDF for HMDB0245998 (3,3'-Diaminobenzidine)

3D-SDF for HMDB0245998 (3,3'-Diaminobenzidine)

PDB for HMDB0245998 (3,3'-Diaminobenzidine)

3D PDB for HMDB0245998 (3,3'-Diaminobenzidine)

SMILES for HMDB0245998 (3,3'-Diaminobenzidine)

INCHI for HMDB0245998 (3,3'-Diaminobenzidine)

Structure for HMDB0245998 (3,3'-Diaminobenzidine)

3D Structure for HMDB0245998 (3,3'-Diaminobenzidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra