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Showing metabocard for 2,2',3,4,4',5,5'-Heptachlorobiphenyl (HMDB0246192)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:13:39 UTC
Update Date2021-09-26 22:55:05 UTC
HMDB IDHMDB0246192
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,2',3,4,4',5,5'-Heptachlorobiphenyl
Description2,2',3,4,4',5,5'-Heptachlorobiphenyl, also known as PCB 180, belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety. 2,2',3,4,4',5,5'-Heptachlorobiphenyl is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on 2,2',3,4,4',5,5'-Heptachlorobiphenyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2',3,4,4',5,5'-heptachlorobiphenyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2',3,4,4',5,5'-Heptachlorobiphenyl 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246192 (2,2',3,4,4',5,5'-Heptachlorobiphenyl)


  Mrv0541 02241204292D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  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   -1.6500    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 Cl  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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  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   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
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3D MOL for HMDB0246192 (2,2',3,4,4',5,5'-Heptachlorobiphenyl)

HMDB0246192
     RDKit          3D
2,2',3,4,4',5,5'-Heptachlorobiphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.1952    0.6461    0.0846 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580    0.4121    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -0.7629   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -0.9211   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -2.3969   -1.1780 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    0.0795    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037   -0.0784   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    0.7787   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    0.6715   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    1.7497   -1.8307 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -0.3414   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -0.4860   -0.1792 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -1.2050    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -2.4727    1.6146 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -1.0665    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -2.1542    1.6966 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    1.2305    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570    1.4079    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124    2.8447    1.2072 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -1.5162   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    1.5393   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    2.0413    0.9488 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 18  2  1  0
 15  7  1  0
  3 20  1  0
  8 21  1  0
 17 22  1  0
M  END
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3D SDF for HMDB0246192 (2,2',3,4,4',5,5'-Heptachlorobiphenyl)


  Mrv0541 02241204292D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  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   -1.6500    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 Cl  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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  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   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246192

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H

> <INCHI_KEY>
WBHQEUPUMONIKF-UHFFFAOYSA-N

> <FORMULA>
C12H3Cl7

> <MOLECULAR_WEIGHT>
395.323

> <EXACT_MASS>
391.805444045

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.291262659936734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.76e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246192 (2,2',3,4,4',5,5'-Heptachlorobiphenyl)

HMDB0246192
     RDKit          3D
2,2',3,4,4',5,5'-Heptachlorobiphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.1952    0.6461    0.0846 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580    0.4121    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -0.7629   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -0.9211   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -2.3969   -1.1780 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    0.0795    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037   -0.0784   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    0.7787   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    0.6715   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    1.7497   -1.8307 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -0.3414   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -0.4860   -0.1792 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -1.2050    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -2.4727    1.6146 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -1.0665    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -2.1542    1.6966 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    1.2305    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570    1.4079    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124    2.8447    1.2072 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -1.5162   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    1.5393   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    2.0413    0.9488 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 18  2  1  0
 15  7  1  0
  3 20  1  0
  8 21  1  0
 17 22  1  0
M  END
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PDB for HMDB0246192 (2,2',3,4,4',5,5'-Heptachlorobiphenyl)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0       1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   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 Cl   UNK     0       4.001  -5.390   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       1.334  -5.390   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       4.001 -10.010   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       1.334 -11.550   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -1.334 -10.010   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      -1.334  -6.930   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END
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3D PDB for HMDB0246192 (2,2',3,4,4',5,5'-Heptachlorobiphenyl)

COMPND    HMDB0246192
HETATM    1 CL1  UNL     1      -5.195   0.646   0.085  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -3.458   0.412   0.049  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.921  -0.763  -0.488  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.536  -0.921  -0.503  1.00  0.00           C  
HETATM    5 CL2  UNL     1      -0.916  -2.397  -1.178  1.00  0.00          CL  
HETATM    6  C4  UNL     1      -0.737   0.079   0.010  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.704  -0.078  -0.020  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.484   0.779  -0.798  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.859   0.672  -0.859  1.00  0.00           C  
HETATM   10 CL3  UNL     1       3.835   1.750  -1.831  1.00  0.00          CL  
HETATM   11  C8  UNL     1       3.451  -0.341  -0.102  1.00  0.00           C  
HETATM   12 CL4  UNL     1       5.185  -0.486  -0.179  1.00  0.00          CL  
HETATM   13  C9  UNL     1       2.715  -1.205   0.677  1.00  0.00           C  
HETATM   14 CL5  UNL     1       3.464  -2.473   1.615  1.00  0.00          CL  
HETATM   15  C10 UNL     1       1.325  -1.066   0.714  1.00  0.00           C  
HETATM   16 CL6  UNL     1       0.388  -2.154   1.697  1.00  0.00          CL  
HETATM   17  C11 UNL     1      -1.275   1.231   0.536  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.657   1.408   0.560  1.00  0.00           C  
HETATM   19 CL7  UNL     1      -3.412   2.845   1.207  1.00  0.00          CL  
HETATM   20  H1  UNL     1      -3.567  -1.516  -0.874  1.00  0.00           H  
HETATM   21  H2  UNL     1       0.959   1.539  -1.360  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.694   2.041   0.949  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   18
CONECT    3    4   20
CONECT    4    5    6    6
CONECT    6    7   17
CONECT    7    8    8   15
CONECT    8    9   21
CONECT    9   10   11   11
CONECT   11   12   13
CONECT   13   14   15   15
CONECT   15   16
CONECT   17   18   18   22
CONECT   18   19
END
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SMILES for HMDB0246192 (2,2',3,4,4',5,5'-Heptachlorobiphenyl)

ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl
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INCHI for HMDB0246192 (2,2',3,4,4',5,5'-Heptachlorobiphenyl)

InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H
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Synonyms
ValueSource
22'344'55'HeptachlorobiphenylHMDB
PCB 180HMDB
Chemical FormulaC12H3Cl7
Average Molecular Weight395.323
Monoisotopic Molecular Weight391.805444045
IUPAC Name1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene
Traditional Name1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene
CAS Registry NumberNot Available
SMILES
ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H
InChI KeyWBHQEUPUMONIKF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentPolychlorinated biphenyls
Alternative Parents
Substituents
  • Polychlorinated biphenyl
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot 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
logP7.69ALOGPS
logP7.85ChemAxon
logS-8.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity84.83 m³·mol⁻¹ChemAxon
Polarizability33.29 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]+168.87930932474
DeepCCS[M-H]-166.52130932474
DeepCCS[M-2H]-199.73330932474
DeepCCS[M+Na]+174.97230932474
AllCCS[M+H]+162.932859911
AllCCS[M+H-H2O]+159.932859911
AllCCS[M+NH4]+165.732859911
AllCCS[M+Na]+166.532859911
AllCCS[M-H]-88.132859911
AllCCS[M+Na-2H]-86.132859911
AllCCS[M+HCOO]-84.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2',3,4,4',5,5'-HeptachlorobiphenylClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl3281.3Standard polar33892256
2,2',3,4,4',5,5'-HeptachlorobiphenylClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl2447.0Standard non polar33892256
2,2',3,4,4',5,5'-HeptachlorobiphenylClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl2486.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2',3,4,4',5,5'-Heptachlorobiphenyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-0019000000-2728ac282001db3aa47f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2',3,4,4',5,5'-Heptachlorobiphenyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-006w-0219000000-b96c8c5c7f403755b8e92014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5,5'-Heptachlorobiphenyl 10V, Positive-QTOFsplash10-0006-0009000000-bc82049f602cb8a510002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5,5'-Heptachlorobiphenyl 20V, Positive-QTOFsplash10-0006-0009000000-2ec07967478d4854a8742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5,5'-Heptachlorobiphenyl 40V, Positive-QTOFsplash10-0006-0009000000-9e5b83255fb90024b76a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5,5'-Heptachlorobiphenyl 10V, Negative-QTOFsplash10-0006-0009000000-8541c17e8ad46684c5da2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5,5'-Heptachlorobiphenyl 20V, Negative-QTOFsplash10-0006-0009000000-8541c17e8ad46684c5da2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5,5'-Heptachlorobiphenyl 40V, Negative-QTOFsplash10-0006-0019000000-e04ea6f39c80df90e9ed2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5,5'-Heptachlorobiphenyl 10V, Positive-QTOFsplash10-0006-0009000000-5227f1668754f1c635302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5,5'-Heptachlorobiphenyl 20V, Positive-QTOFsplash10-0006-0009000000-5227f1668754f1c635302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5,5'-Heptachlorobiphenyl 40V, Positive-QTOFsplash10-0006-0019000000-3e5d5690278781097f2f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5,5'-Heptachlorobiphenyl 10V, Negative-QTOFsplash10-0006-0009000000-fbc44457b0cf102a6f482021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5,5'-Heptachlorobiphenyl 20V, Negative-QTOFsplash10-0006-0009000000-fbc44457b0cf102a6f482021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5,5'-Heptachlorobiphenyl 40V, Negative-QTOFsplash10-0006-0049000000-e24f439f82dae89a0e492021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID33985
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound37036
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. 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 ]