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Showing metabocard for 3,3',4,4'-Tetrachloroazobenzene (HMDB0032856)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:18 UTC
Update Date2022-03-07 02:53:29 UTC
HMDB IDHMDB0032856
Secondary Accession Numbers
  • HMDB32856
Metabolite Identification
Common Name3,3',4,4'-Tetrachloroazobenzene
Description3,3',4,4'-Tetrachloroazobenzene 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 3,3',4,4'-Tetrachloroazobenzene.
Structure
Data?1563862317
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032856 (3,3',4,4'-Tetrachloroazobenzene)


  Mrv0541 05061306452D          

 18 19  0  0  0  0            999 V2000
   -0.7145   -2.8875    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   -3.7125    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
    0.7145   -2.8875    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   -2.4750    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
    0.0000   -4.1250    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   -3.7125    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
    0.0000   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
  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
  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
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032856 (3,3',4,4'-Tetrachloroazobenzene)

HMDB0032856
     RDKit          3D
3,3',4,4'-Tetrachloroazobenzene
 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3611    0.0215    0.3360 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    0.0334    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857   -0.4643   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -0.4441   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    0.0780   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    0.0615   -0.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -0.0817    0.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -0.0889    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    1.0027   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222    1.0422   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368    0.0058   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2371    0.0782   -0.6778 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399   -1.0907    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1506   -2.3616    0.8355 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993   -1.1125    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.5741    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    0.5503    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    1.1847    2.5672 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -0.8717   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -0.8578   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    1.8062   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953    1.9059   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -1.9546    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.9831    1.8005 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
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  5 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
 15  8  1  0
  3 19  1  0
  4 20  1  0
  9 21  1  0
 10 22  1  0
 15 23  1  0
 16 24  1  0
M  END
Download

3D SDF for HMDB0032856 (3,3',4,4'-Tetrachloroazobenzene)


  Mrv0541 05061306452D          

 18 19  0  0  0  0            999 V2000
   -0.7145   -2.8875    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   -3.7125    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
    0.7145   -2.8875    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   -2.4750    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
    0.0000   -4.1250    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   -3.7125    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
    0.0000   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
  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
  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
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032856

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C=C(C=C1)\N=N\C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4N2/c13-9-3-1-7(5-11(9)15)17-18-8-2-4-10(14)12(16)6-8/h1-6H/b18-17+

> <INCHI_KEY>
SOBGIMQKWDUEPY-ISLYRVAYSA-N

> <FORMULA>
C12H6Cl4N2

> <MOLECULAR_WEIGHT>
320.001

> <EXACT_MASS>
317.92850903

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.50761177377764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-bis(3,4-dichlorophenyl)diazene

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
6.795318194666667

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.42688787347730195

> <JCHEM_POLAR_SURFACE_AREA>
24.72

> <JCHEM_REFRACTIVITY>
79.59620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-bis(3,4-dichlorophenyl)diazene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032856 (3,3',4,4'-Tetrachloroazobenzene)

HMDB0032856
     RDKit          3D
3,3',4,4'-Tetrachloroazobenzene
 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3611    0.0215    0.3360 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    0.0334    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857   -0.4643   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -0.4441   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    0.0780   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    0.0615   -0.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -0.0817    0.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -0.0889    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    1.0027   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222    1.0422   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368    0.0058   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2371    0.0782   -0.6778 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399   -1.0907    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1506   -2.3616    0.8355 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993   -1.1125    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.5741    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    0.5503    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    1.1847    2.5672 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -0.8717   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -0.8578   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    1.8062   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953    1.9059   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -1.9546    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.9831    1.8005 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
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  5 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
 15  8  1  0
  3 19  1  0
  4 20  1  0
  9 21  1  0
 10 22  1  0
 15 23  1  0
 16 24  1  0
M  END
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PDB for HMDB0032856 (3,3',4,4'-Tetrachloroazobenzene)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   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      -1.334  -6.930   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       1.334  -5.390   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       0.000  -4.620   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       0.000  -7.700   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       1.334  -6.930   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 Cl   UNK     0       0.000  -9.240   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       2.667  -7.700   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   17  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   18  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   17                                                  
CONECT    8    2    6   18                                                  
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                                                            
CONECT   17    7   18                                                       
CONECT   18    8   17                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0032856 (3,3',4,4'-Tetrachloroazobenzene)

COMPND    HMDB0032856
HETATM    1 CL1  UNL     1       6.361   0.021   0.336  1.00  0.00          CL  
HETATM    2  C1  UNL     1       4.613   0.033   0.148  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.986  -0.464  -0.976  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.609  -0.444  -1.102  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.806   0.078  -0.102  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.414   0.061  -0.307  1.00  0.00           N  
HETATM    7  N2  UNL     1      -0.463  -0.082   0.566  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.871  -0.089   0.287  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.383   1.003  -0.395  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.722   1.042  -0.685  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.537   0.006  -0.298  1.00  0.00           C  
HETATM   12 CL2  UNL     1      -6.237   0.078  -0.678  1.00  0.00          CL  
HETATM   13  C9  UNL     1      -4.040  -1.091   0.384  1.00  0.00           C  
HETATM   14 CL3  UNL     1      -5.151  -2.362   0.836  1.00  0.00          CL  
HETATM   15  C10 UNL     1      -2.699  -1.113   0.664  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.421   0.574   1.017  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.796   0.550   1.135  1.00  0.00           C  
HETATM   18 CL4  UNL     1       4.596   1.185   2.567  1.00  0.00          CL  
HETATM   19  H1  UNL     1       4.633  -0.872  -1.754  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.199  -0.858  -2.022  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.718   1.806  -0.688  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.095   1.906  -1.218  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.306  -1.955   1.190  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.791   0.983   1.800  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   17
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   16
CONECT    6    7    7
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   13
CONECT   13   14   15   15
CONECT   15   23
CONECT   16   17   17   24
CONECT   17   18
END
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SMILES for HMDB0032856 (3,3',4,4'-Tetrachloroazobenzene)

ClC1=C(Cl)C=C(C=C1)\N=N\C1=CC(Cl)=C(Cl)C=C1
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INCHI for HMDB0032856 (3,3',4,4'-Tetrachloroazobenzene)

InChI=1S/C12H6Cl4N2/c13-9-3-1-7(5-11(9)15)17-18-8-2-4-10(14)12(16)6-8/h1-6H/b18-17+
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Synonyms
ValueSource
3,3',4,4'-tetrachloro-AzobenzeneHMDB
3,4,3',4'-TetrachloroazobenzeneHMDB
3,4,3',4'-Tetrachloroazobenzene, (Z)-isomerHMDB
Bis(3,4-dichlorophenyl)-(Z)-diazeneHMDB
Bis(3,4-dichlorophenyl)-diazeneHMDB
Bis(3,4-dichlorophenyl)diazeneHMDB
Bis(3,4-dichlorophenyl)diazene, 9ciHMDB
Diazene, bis(3,4-dichlorophenyl)- (9ci)HMDB
TCABHMDB
Chemical FormulaC12H6Cl4N2
Average Molecular Weight320.001
Monoisotopic Molecular Weight317.92850903
IUPAC Name(E)-bis(3,4-dichlorophenyl)diazene
Traditional Name(E)-bis(3,4-dichlorophenyl)diazene
CAS Registry Number14047-09-7
SMILES
ClC1=C(Cl)C=C(C=C1)\N=N\C1=CC(Cl)=C(Cl)C=C1
InChI Identifier
InChI=1S/C12H6Cl4N2/c13-9-3-1-7(5-11(9)15)17-18-8-2-4-10(14)12(16)6-8/h1-6H/b18-17+
InChI KeySOBGIMQKWDUEPY-ISLYRVAYSA-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzobenzenes
Sub ClassNot Available
Direct ParentAzobenzenes
Alternative Parents
Substituents
  • Azobenzene
  • 1,2-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00027 g/LALOGPS
logP6.17ALOGPS
logP6.8ChemAxon
logS-6.1ALOGPS
pKa (Strongest Basic)-0.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area24.72 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity79.6 m³·mol⁻¹ChemAxon
Polarizability29.51 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+167.80830932474
DeepCCS[M-H]-165.4530932474
DeepCCS[M-2H]-198.33630932474
DeepCCS[M+Na]+173.90130932474
AllCCS[M+H]+156.932859911
AllCCS[M+H-H2O]+153.532859911
AllCCS[M+NH4]+160.032859911
AllCCS[M+Na]+160.932859911
AllCCS[M-H]-122.832859911
AllCCS[M+Na-2H]-121.032859911
AllCCS[M+HCOO]-119.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,3',4,4'-TetrachloroazobenzeneClC1=C(Cl)C=C(C=C1)\N=N\C1=CC(Cl)=C(Cl)C=C13157.1Standard polar33892256
3,3',4,4'-TetrachloroazobenzeneClC1=C(Cl)C=C(C=C1)\N=N\C1=CC(Cl)=C(Cl)C=C12475.2Standard non polar33892256
3,3',4,4'-TetrachloroazobenzeneClC1=C(Cl)C=C(C=C1)\N=N\C1=CC(Cl)=C(Cl)C=C12306.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ba-5956000000-a1be6cf757b6fc5702cc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 10V, Positive-QTOFsplash10-014i-0009000000-b4040d085649be82505b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 20V, Positive-QTOFsplash10-014i-0009000000-7e6231cd6354afec08cc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 40V, Positive-QTOFsplash10-014i-0029000000-6dda4fd455f5bc21cee02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 10V, Negative-QTOFsplash10-014i-0009000000-7361a9fdc2af064f60a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 20V, Negative-QTOFsplash10-014i-0009000000-7361a9fdc2af064f60a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 40V, Negative-QTOFsplash10-014i-0219000000-bea4e1a55bfd78cbf44b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 10V, Negative-QTOFsplash10-014i-0009000000-fe168baf9ffab0d863762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 20V, Negative-QTOFsplash10-014i-0009000000-fe168baf9ffab0d863762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 40V, Negative-QTOFsplash10-00e9-8694000000-0c72c8059d9d8e22d0a72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 10V, Positive-QTOFsplash10-014i-0009000000-494af32665eb0017cae82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 20V, Positive-QTOFsplash10-014i-0009000000-494af32665eb0017cae82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrachloroazobenzene 40V, Positive-QTOFsplash10-0002-2952000000-40a1da23f50a4f5de1002021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010833
KNApSAcK IDNot Available
Chemspider ID24617
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .