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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:30:52 UTC

Update Date

2021-09-26 22:53:55 UTC

HMDB ID

HMDB0245446

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,4-Diaminoazobenzene

Description

2,4-Diaminoazobenzene belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring. Based on a literature review very few articles have been published on 2,4-Diaminoazobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4-diaminoazobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Diaminoazobenzene 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

HMDB0245446
     RDKit          3D
2,4-Diaminoazobenzene
 28 29  0  0  0  0  0  0  0  0999 V2000
   -5.3028    0.7541   -0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    0.4682   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    1.5278    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974    1.2583    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232   -0.0229    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -0.3218    0.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    0.5886   -0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    0.3369    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    1.1328    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    0.9405    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -0.0525    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -0.8441   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167   -0.6550   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -1.0850   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -2.4158   -0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -0.8165   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220    0.0174   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274    1.7172   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    2.5363    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    2.0819    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.9046    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    1.5615    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907   -0.2325    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -1.6310   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -1.2883   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -2.9740    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -2.8583   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089   -1.6282   -0.4312 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  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 14 16  2  0
 16  2  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 15 26  1  0
 15 27  1  0
 16 28  1  0
M  END


  Mrv1652309112100312D          

 16 17  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.7145   -0.4125    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
    0.0000    0.8250    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    0.8250    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245446

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2

> <INCHI_KEY>
IWRVPXDHSLTIOC-UHFFFAOYSA-N

> <FORMULA>
C12H12N4

> <MOLECULAR_WEIGHT>
212.256

> <EXACT_MASS>
212.106196402

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.260293386084776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-phenyldiazen-1-yl)benzene-1,3-diamine

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.721287581333333

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.05990025929936

> <JCHEM_PKA_STRONGEST_BASIC>
3.570532428366646

> <JCHEM_POLAR_SURFACE_AREA>
76.75999999999999

> <JCHEM_REFRACTIVITY>
69.7778

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-phenyldiazen-1-yl)benzene-1,3-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245446
     RDKit          3D
2,4-Diaminoazobenzene
 28 29  0  0  0  0  0  0  0  0999 V2000
   -5.3028    0.7541   -0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    0.4682   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    1.5278    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974    1.2583    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232   -0.0229    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -0.3218    0.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    0.5886   -0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    0.3369    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    1.1328    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    0.9405    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -0.0525    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -0.8441   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167   -0.6550   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -1.0850   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -2.4158   -0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -0.8165   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220    0.0174   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274    1.7172   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    2.5363    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    2.0819    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.9046    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    1.5615    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907   -0.2325    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -1.6310   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -1.2883   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -2.9740    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -2.8583   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089   -1.6282   -0.4312 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  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 14 16  2  0
 16  2  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 15 26  1  0
 15 27  1  0
 16 28  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16   10                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0245446
HETATM    1  N1  UNL     1      -5.303   0.754  -0.155  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.893   0.468  -0.060  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.049   1.528   0.202  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.697   1.258   0.293  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.223  -0.023   0.128  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.168  -0.322   0.218  1.00  0.00           N  
HETATM    7  N3  UNL     1       1.008   0.589  -0.028  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.404   0.337   0.050  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.183   1.133   0.900  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.545   0.940   1.022  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.133  -0.053   0.291  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.371  -0.844  -0.552  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.017  -0.655  -0.675  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.066  -1.085  -0.134  1.00  0.00           C  
HETATM   15  N4  UNL     1      -1.554  -2.416  -0.304  1.00  0.00           N  
HETATM   16  C12 UNL     1      -3.415  -0.817  -0.226  1.00  0.00           C  
HETATM   17  H1  UNL     1      -6.022   0.017  -0.005  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.627   1.717  -0.378  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.426   2.536   0.332  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.001   2.082   0.501  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.669   1.905   1.457  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.125   1.561   1.679  1.00  0.00           H  
HETATM   23  H7  UNL     1       6.191  -0.232   0.359  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.831  -1.631  -1.133  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.464  -1.288  -1.337  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.332  -2.974   0.565  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.392  -2.858  -1.212  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.109  -1.628  -0.431  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3   16
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   14
CONECT    6    7    7
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   25
CONECT   14   15   16   16
CONECT   15   26   27
CONECT   16   28
END

HMDB0245446
     RDKit          3D
2,4-Diaminoazobenzene
 28 29  0  0  0  0  0  0  0  0999 V2000
   -5.3028    0.7541   -0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    0.4682   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    1.5278    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974    1.2583    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232   -0.0229    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -0.3218    0.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    0.5886   -0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    0.3369    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    1.1328    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    0.9405    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -0.0525    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -0.8441   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167   -0.6550   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -1.0850   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -2.4158   -0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -0.8165   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220    0.0174   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274    1.7172   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    2.5363    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    2.0819    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.9046    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    1.5615    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907   -0.2325    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -1.6310   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -1.2883   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -2.9740    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -2.8583   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089   -1.6282   -0.4312 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  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 14 16  2  0
 16  2  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 15 26  1  0
 15 27  1  0
 16 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₂N₄

Average Molecular Weight

212.256

Monoisotopic Molecular Weight

212.106196402

IUPAC Name

4-(2-phenyldiazen-1-yl)benzene-1,3-diamine

Traditional Name

4-(2-phenyldiazen-1-yl)benzene-1,3-diamine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2

InChI Key

IWRVPXDHSLTIOC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azobenzenes

Sub Class

Not Available

Direct Parent

Azobenzenes

Alternative Parents

Substituents

Azobenzene
Aniline or substituted anilines
Benzenoid
Monocyclic benzene moiety
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
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)

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	3.06	ALOGPS
logP	2.72	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	18.06	ChemAxon
pKa (Strongest Basic)	3.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	76.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.78 m³·mol⁻¹	ChemAxon
Polarizability	23.26 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]+	152.774	30932474
DeepCCS	[M-H]-	150.39	30932474
DeepCCS	[M-2H]-	183.483	30932474
DeepCCS	[M+Na]+	158.842	30932474
AllCCS	[M+H]+	149.9	32859911
AllCCS	[M+H-H2O]+	145.8	32859911
AllCCS	[M+NH4]+	153.7	32859911
AllCCS	[M+Na]+	154.8	32859911
AllCCS	[M-H]-	151.0	32859911
AllCCS	[M+Na-2H]-	150.8	32859911
AllCCS	[M+HCOO]-	150.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Diaminoazobenzene	NC1=CC(N)=C(C=C1)N=NC1=CC=CC=C1	3445.1	Standard polar	33892256
2,4-Diaminoazobenzene	NC1=CC(N)=C(C=C1)N=NC1=CC=CC=C1	2331.2	Standard non polar	33892256
2,4-Diaminoazobenzene	NC1=CC(N)=C(C=C1)N=NC1=CC=CC=C1	2424.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-Diaminoazobenzene,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N)=C1	2444.8	Semi standard non polar	33892256
2,4-Diaminoazobenzene,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N)=C1	2433.6	Standard non polar	33892256
2,4-Diaminoazobenzene,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N)=C1	3421.1	Standard polar	33892256
2,4-Diaminoazobenzene,1TMS,isomer #2	C[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=CC=C1	2412.4	Semi standard non polar	33892256
2,4-Diaminoazobenzene,1TMS,isomer #2	C[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=CC=C1	2401.6	Standard non polar	33892256
2,4-Diaminoazobenzene,1TMS,isomer #2	C[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=CC=C1	3262.0	Standard polar	33892256
2,4-Diaminoazobenzene,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N[Si](C)(C)C)=C1	2529.1	Semi standard non polar	33892256
2,4-Diaminoazobenzene,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N[Si](C)(C)C)=C1	2592.8	Standard non polar	33892256
2,4-Diaminoazobenzene,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N[Si](C)(C)C)=C1	2981.9	Standard polar	33892256
2,4-Diaminoazobenzene,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=CC=C2)C(N)=C1)[Si](C)(C)C	2329.7	Semi standard non polar	33892256
2,4-Diaminoazobenzene,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=CC=C2)C(N)=C1)[Si](C)(C)C	2445.6	Standard non polar	33892256
2,4-Diaminoazobenzene,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=CC=C2)C(N)=C1)[Si](C)(C)C	3330.4	Standard polar	33892256
2,4-Diaminoazobenzene,2TMS,isomer #3	C[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=CC=C1)[Si](C)(C)C	2364.4	Semi standard non polar	33892256
2,4-Diaminoazobenzene,2TMS,isomer #3	C[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=CC=C1)[Si](C)(C)C	2469.2	Standard non polar	33892256
2,4-Diaminoazobenzene,2TMS,isomer #3	C[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=CC=C1)[Si](C)(C)C	3101.2	Standard polar	33892256
2,4-Diaminoazobenzene,3TMS,isomer #1	C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N=NC1=CC=CC=C1	2412.5	Semi standard non polar	33892256
2,4-Diaminoazobenzene,3TMS,isomer #1	C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N=NC1=CC=CC=C1	2491.3	Standard non polar	33892256
2,4-Diaminoazobenzene,3TMS,isomer #1	C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N=NC1=CC=CC=C1	2909.0	Standard polar	33892256
2,4-Diaminoazobenzene,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	2479.9	Semi standard non polar	33892256
2,4-Diaminoazobenzene,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	2511.3	Standard non polar	33892256
2,4-Diaminoazobenzene,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	2830.4	Standard polar	33892256
2,4-Diaminoazobenzene,4TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=CC=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2395.5	Semi standard non polar	33892256
2,4-Diaminoazobenzene,4TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=CC=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2498.4	Standard non polar	33892256
2,4-Diaminoazobenzene,4TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=CC=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	2762.6	Standard polar	33892256
2,4-Diaminoazobenzene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N)=C1	2662.8	Semi standard non polar	33892256
2,4-Diaminoazobenzene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N)=C1	2622.6	Standard non polar	33892256
2,4-Diaminoazobenzene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N)=C1	3519.3	Standard polar	33892256
2,4-Diaminoazobenzene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=CC=C1	2647.5	Semi standard non polar	33892256
2,4-Diaminoazobenzene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=CC=C1	2594.6	Standard non polar	33892256
2,4-Diaminoazobenzene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=CC=C1	3364.4	Standard polar	33892256
2,4-Diaminoazobenzene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N[Si](C)(C)C(C)(C)C)=C1	2878.8	Semi standard non polar	33892256
2,4-Diaminoazobenzene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N[Si](C)(C)C(C)(C)C)=C1	2948.2	Standard non polar	33892256
2,4-Diaminoazobenzene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N[Si](C)(C)C(C)(C)C)=C1	3186.0	Standard polar	33892256
2,4-Diaminoazobenzene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(N=NC2=CC=CC=C2)C(N)=C1)[Si](C)(C)C(C)(C)C	2743.2	Semi standard non polar	33892256
2,4-Diaminoazobenzene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(N=NC2=CC=CC=C2)C(N)=C1)[Si](C)(C)C(C)(C)C	2876.3	Standard non polar	33892256
2,4-Diaminoazobenzene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(N=NC2=CC=CC=C2)C(N)=C1)[Si](C)(C)C(C)(C)C	3402.8	Standard polar	33892256
2,4-Diaminoazobenzene,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2754.5	Semi standard non polar	33892256
2,4-Diaminoazobenzene,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2906.5	Standard non polar	33892256
2,4-Diaminoazobenzene,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3195.8	Standard polar	33892256
2,4-Diaminoazobenzene,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N=NC1=CC=CC=C1	2932.8	Semi standard non polar	33892256
2,4-Diaminoazobenzene,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N=NC1=CC=CC=C1	3140.4	Standard non polar	33892256
2,4-Diaminoazobenzene,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N=NC1=CC=CC=C1	3182.6	Standard polar	33892256
2,4-Diaminoazobenzene,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3004.8	Semi standard non polar	33892256
2,4-Diaminoazobenzene,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3153.1	Standard non polar	33892256
2,4-Diaminoazobenzene,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=CC=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3126.2	Standard polar	33892256
2,4-Diaminoazobenzene,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(N=NC2=CC=CC=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3040.7	Semi standard non polar	33892256
2,4-Diaminoazobenzene,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(N=NC2=CC=CC=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3358.4	Standard non polar	33892256
2,4-Diaminoazobenzene,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(N=NC2=CC=CC=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3104.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Diaminoazobenzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-6910000000-103b956ae59273c8718a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Diaminoazobenzene 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 - 2,4-Diaminoazobenzene 10V, Positive-QTOF	splash10-03di-0090000000-1dfee5e411b2b34a5d9a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diaminoazobenzene 20V, Positive-QTOF	splash10-03di-0290000000-e45e7b0e544d9ff37473	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diaminoazobenzene 40V, Positive-QTOF	splash10-05us-5900000000-03d4450eaf5b45820a38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diaminoazobenzene 10V, Negative-QTOF	splash10-03di-0090000000-ee82da60aca6a97631ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diaminoazobenzene 20V, Negative-QTOF	splash10-03di-0190000000-1b2d1f57322f27682da1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diaminoazobenzene 40V, Negative-QTOF	splash10-0006-9400000000-6638020ee011b575f44e	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

20473835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10317

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 2,4-Diaminoazobenzene (HMDB0245446)

MOL for HMDB0245446 (2,4-Diaminoazobenzene)

3D MOL for HMDB0245446 (2,4-Diaminoazobenzene)

3D SDF for HMDB0245446 (2,4-Diaminoazobenzene)

3D-SDF for HMDB0245446 (2,4-Diaminoazobenzene)

PDB for HMDB0245446 (2,4-Diaminoazobenzene)

3D PDB for HMDB0245446 (2,4-Diaminoazobenzene)

SMILES for HMDB0245446 (2,4-Diaminoazobenzene)

INCHI for HMDB0245446 (2,4-Diaminoazobenzene)

Structure for HMDB0245446 (2,4-Diaminoazobenzene)

3D Structure for HMDB0245446 (2,4-Diaminoazobenzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra