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Showing metabocard for 2,3',4,4',5,5'-Hexachlorobiphenyl (HMDB0245441)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:30:36 UTC
Update Date2021-09-26 22:53:54 UTC
HMDB IDHMDB0245441
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3',4,4',5,5'-Hexachlorobiphenyl
Description2,3',4,4',5,5'-Hexachlorobiphenyl, also known as PCB 167, 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. 2,3',4,4',5,5'-Hexachlorobiphenyl is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 2,3',4,4',5,5'-Hexachlorobiphenyl is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Based on a literature review very few articles have been published on 2,3',4,4',5,5'-Hexachlorobiphenyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3',4,4',5,5'-hexachlorobiphenyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3',4,4',5,5'-Hexachlorobiphenyl 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 HMDB0245441 (2,3',4,4',5,5'-Hexachlorobiphenyl)


  Mrv0541 02241204282D          

 18 19  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
  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
M  END
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3D MOL for HMDB0245441 (2,3',4,4',5,5'-Hexachlorobiphenyl)

HMDB0245441
     RDKit          3D
2,3',4,4',5,5'-Hexachlorobiphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
    5.3111    0.0874    0.1133 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5620    0.0713    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    0.6320    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.6257    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.3571    2.4527 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    0.0393    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951   -0.0115    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -1.1556   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -1.2197   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918   -2.7167   -0.8559 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -0.0895   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225   -0.1765   -0.2562 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    1.0869    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    2.5267    0.5311 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    1.1185    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -0.5270   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899   -0.5149   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -1.2305   -2.2332 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    1.1044    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -2.0564   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792    2.0554    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -1.0064   -1.7987 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
  6 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
 15  7  1  0
  3 19  1  0
  8 20  1  0
 15 21  1  0
 16 22  1  0
M  END
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3D SDF for HMDB0245441 (2,3',4,4',5,5'-Hexachlorobiphenyl)


  Mrv0541 02241204282D          

 18 19  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
  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
M  END
> <DATABASE_ID>
HMDB0245441

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H

> <INCHI_KEY>
AZXHAWRMEPZSSV-UHFFFAOYSA-N

> <FORMULA>
C12H4Cl6

> <MOLECULAR_WEIGHT>
360.878

> <EXACT_MASS>
357.84441637

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.37697556416721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-06 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245441 (2,3',4,4',5,5'-Hexachlorobiphenyl)

HMDB0245441
     RDKit          3D
2,3',4,4',5,5'-Hexachlorobiphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
    5.3111    0.0874    0.1133 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5620    0.0713    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    0.6320    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.6257    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.3571    2.4527 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    0.0393    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951   -0.0115    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -1.1556   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -1.2197   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918   -2.7167   -0.8559 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -0.0895   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225   -0.1765   -0.2562 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    1.0869    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    2.5267    0.5311 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    1.1185    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -0.5270   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899   -0.5149   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -1.2305   -2.2332 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    1.1044    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -2.0564   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792    2.0554    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -1.0064   -1.7987 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
  6 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
 15  7  1  0
  3 19  1  0
  8 20  1  0
 15 21  1  0
 16 22  1  0
M  END
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PDB for HMDB0245441 (2,3',4,4',5,5'-Hexachlorobiphenyl)

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
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                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0245441 (2,3',4,4',5,5'-Hexachlorobiphenyl)

COMPND    HMDB0245441
HETATM    1 CL1  UNL     1       5.311   0.087   0.113  1.00  0.00          CL  
HETATM    2  C1  UNL     1       3.562   0.071   0.105  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.824   0.632   1.119  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.444   0.626   1.124  1.00  0.00           C  
HETATM    5 CL2  UNL     1       0.536   1.357   2.453  1.00  0.00          CL  
HETATM    6  C4  UNL     1       0.758   0.039   0.080  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.695  -0.012   0.001  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.388  -1.156  -0.337  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.755  -1.220  -0.418  1.00  0.00           C  
HETATM   10 CL3  UNL     1      -3.592  -2.717  -0.856  1.00  0.00          CL  
HETATM   11  C8  UNL     1      -3.480  -0.089  -0.151  1.00  0.00           C  
HETATM   12 CL4  UNL     1      -5.223  -0.176  -0.256  1.00  0.00          CL  
HETATM   13  C9  UNL     1      -2.834   1.087   0.193  1.00  0.00           C  
HETATM   14 CL5  UNL     1      -3.784   2.527   0.531  1.00  0.00          CL  
HETATM   15  C10 UNL     1      -1.436   1.118   0.267  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.495  -0.527  -0.944  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.890  -0.515  -0.939  1.00  0.00           C  
HETATM   18 CL6  UNL     1       3.823  -1.231  -2.233  1.00  0.00          CL  
HETATM   19  H1  UNL     1       3.309   1.104   1.961  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.810  -2.056  -0.549  1.00  0.00           H  
HETATM   21  H3  UNL     1      -0.979   2.055   0.536  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.025  -1.006  -1.799  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   17
CONECT    3    4   19
CONECT    4    5    6    6
CONECT    6    7   16
CONECT    7    8    8   15
CONECT    8    9   20
CONECT    9   10   11   11
CONECT   11   12   13
CONECT   13   14   15   15
CONECT   15   21
CONECT   16   17   17   22
CONECT   17   18
END
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SMILES for HMDB0245441 (2,3',4,4',5,5'-Hexachlorobiphenyl)

ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1
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INCHI for HMDB0245441 (2,3',4,4',5,5'-Hexachlorobiphenyl)

InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H
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Synonyms
ValueSource
PCB 167Kegg
2,4,5,3',4',5'-HexachlorobiphenylMeSH
Chemical FormulaC12H4Cl6
Average Molecular Weight360.878
Monoisotopic Molecular Weight357.84441637
IUPAC Name1,2,4-trichloro-5-(3,4,5-trichlorophenyl)benzene
Traditional Name1,2,4-trichloro-5-(3,4,5-trichlorophenyl)benzene
CAS Registry NumberNot Available
SMILES
ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1
InChI Identifier
InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H
InChI KeyAZXHAWRMEPZSSV-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 Descriptors
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
logP7.26ALOGPS
logP7.24ChemAxon
logS-8.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity80.02 m³·mol⁻¹ChemAxon
Polarizability31.38 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]+171.52230932474
DeepCCS[M-H]-169.16430932474
DeepCCS[M-2H]-202.0530932474
DeepCCS[M+Na]+177.61530932474
AllCCS[M+H]+161.232859911
AllCCS[M+H-H2O]+158.032859911
AllCCS[M+NH4]+164.232859911
AllCCS[M+Na]+165.132859911
AllCCS[M-H]-118.832859911
AllCCS[M+Na-2H]-117.532859911
AllCCS[M+HCOO]-116.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3',4,4',5,5'-HexachlorobiphenylClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C13112.6Standard polar33892256
2,3',4,4',5,5'-HexachlorobiphenylClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C12344.4Standard non polar33892256
2,3',4,4',5,5'-HexachlorobiphenylClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C12399.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3',4,4',5,5'-Hexachlorobiphenyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-0039000000-0dc7f52e31eb499c7f3d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3',4,4',5,5'-Hexachlorobiphenyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03di-1239000000-b916cb54d24b70ac28d52014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3',4,4',5,5'-Hexachlorobiphenyl 10V, Positive-QTOFsplash10-0a4i-0009000000-e6b6792f747cc718ed592016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3',4,4',5,5'-Hexachlorobiphenyl 20V, Positive-QTOFsplash10-0a4i-0009000000-7b1cddf399d855dd0a092016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3',4,4',5,5'-Hexachlorobiphenyl 40V, Positive-QTOFsplash10-0a4i-0019000000-60c3687765d7d33c37dc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3',4,4',5,5'-Hexachlorobiphenyl 10V, Negative-QTOFsplash10-0a4i-0009000000-72c34c29ffeb7f02d5552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3',4,4',5,5'-Hexachlorobiphenyl 20V, Negative-QTOFsplash10-0a4i-0009000000-72c34c29ffeb7f02d5552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3',4,4',5,5'-Hexachlorobiphenyl 40V, Negative-QTOFsplash10-0a4i-0039000000-71d0525f784c3ab330a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3',4,4',5,5'-Hexachlorobiphenyl 10V, Positive-QTOFsplash10-0a4i-0009000000-df7a45438bba66dda2212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3',4,4',5,5'-Hexachlorobiphenyl 20V, Positive-QTOFsplash10-0a4i-0009000000-df7a45438bba66dda2212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3',4,4',5,5'-Hexachlorobiphenyl 40V, Positive-QTOFsplash10-0a4i-0039000000-5a980e08a61b66999e2a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3',4,4',5,5'-Hexachlorobiphenyl 10V, Negative-QTOFsplash10-0a4i-0009000000-78bafa0445818d9cc4ba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3',4,4',5,5'-Hexachlorobiphenyl 20V, Negative-QTOFsplash10-0a4i-0009000000-78bafa0445818d9cc4ba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3',4,4',5,5'-Hexachlorobiphenyl 40V, Negative-QTOFsplash10-0a4i-0039000000-d727e259dd4b9388a6fd2021-10-12Wishart 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 ID36984
KEGG Compound IDC18122
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound40479
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 ]