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Showing metabocard for 3,3'-Dichlorobiphenyl (HMDB0246000)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:02:38 UTC
Update Date2021-09-26 22:54:48 UTC
HMDB IDHMDB0246000
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,3'-Dichlorobiphenyl
Description3,3'-Dichlorobiphenyl, also known as PCB-11 CPD, 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. 3,3'-Dichlorobiphenyl 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 3,3'-Dichlorobiphenyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,3'-dichlorobiphenyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,3'-Dichlorobiphenyl 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 HMDB0246000 (3,3'-Dichlorobiphenyl)

  Mrv0541 02241204232D          

 14 15  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
    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   -2.8875    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   -4.1250    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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
  8 14  1  0  0  0  0
M  END
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3D MOL for HMDB0246000 (3,3'-Dichlorobiphenyl)

HMDB0246000
     RDKit          3D
3,3'-Dichlorobiphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.5913    2.7588    0.2700 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    1.2452   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    0.1450   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -1.0655   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -1.1077   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.0304   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -0.1024    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -1.2715    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047   -1.3336    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -0.2238    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    0.9521    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    2.3915   -0.3084 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5289    0.9848   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    1.1531    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737    0.1770   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -1.9180   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -2.0644   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -2.1180    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -2.2589    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618   -0.2254    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    1.9076   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    2.0045    0.4573 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  6 14  2  0
 14  2  1  0
 13  7  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 13 21  1  0
 14 22  1  0
M  END
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3D SDF for HMDB0246000 (3,3'-Dichlorobiphenyl)

  Mrv0541 02241204232D          

 14 15  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
    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   -2.8875    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   -4.1250    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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246000

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H

> <INCHI_KEY>
KTXUOWUHFLBZPW-UHFFFAOYSA-N

> <FORMULA>
C12H8Cl2

> <MOLECULAR_WEIGHT>
223.098

> <EXACT_MASS>
222.00030567

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.519596224245266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-3-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.828560530666667

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.80380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3'-dichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246000 (3,3'-Dichlorobiphenyl)

HMDB0246000
     RDKit          3D
3,3'-Dichlorobiphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.5913    2.7588    0.2700 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    1.2452   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    0.1450   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -1.0655   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -1.1077   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.0304   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -0.1024    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -1.2715    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047   -1.3336    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691   -0.2238    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    0.9521    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    2.3915   -0.3084 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5289    0.9848   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    1.1531    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737    0.1770   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -1.9180   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -2.0644   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -2.1180    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -2.2589    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618   -0.2254    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    1.9076   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    2.0045    0.4573 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  6 14  2  0
 14  2  1  0
 13  7  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 13 21  1  0
 14 22  1  0
M  END
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PDB for HMDB0246000 (3,3'-Dichlorobiphenyl)

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  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -5.335  -4.620   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0246000 (3,3'-Dichlorobiphenyl)

COMPND    HMDB0246000
HETATM    1 CL1  UNL     1      -3.591   2.759   0.270  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -2.764   1.245  -0.028  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.492   0.145  -0.431  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.832  -1.065  -0.670  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.470  -1.108  -0.490  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.713  -0.030  -0.089  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.725  -0.102   0.093  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.315  -1.272   0.512  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.705  -1.334   0.685  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.469  -0.224   0.435  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.899   0.952   0.017  1.00  0.00           C  
HETATM   12 CL2  UNL     1       3.880   2.391  -0.308  1.00  0.00          CL  
HETATM   13  C11 UNL     1       1.529   0.985  -0.145  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.387   1.153   0.140  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.574   0.177  -0.574  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.427  -1.918  -0.987  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.976  -2.064  -0.682  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.685  -2.118   0.698  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.156  -2.259   1.013  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.562  -0.225   0.559  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.084   1.908  -0.475  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.783   2.004   0.457  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   14
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   17
CONECT    6    7   14   14
CONECT    7    8    8   13
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   13   13
CONECT   13   21
CONECT   14   22
END
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SMILES for HMDB0246000 (3,3'-Dichlorobiphenyl)

ClC1=CC(=CC=C1)C1=CC(Cl)=CC=C1
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INCHI for HMDB0246000 (3,3'-Dichlorobiphenyl)

InChI=1S/C12H8Cl2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,3'-Dichloro-1,1'-biphenylMeSH
PCB-11 CPDMeSH
Chemical FormulaC12H8Cl2
Average Molecular Weight223.098
Monoisotopic Molecular Weight222.00030567
IUPAC Name1-chloro-3-(3-chlorophenyl)benzene
Traditional Name3,3'-dichlorobiphenyl
CAS Registry NumberNot Available
SMILES
ClC1=CC(=CC=C1)C1=CC(Cl)=CC=C1
InChI Identifier
InChI=1S/C12H8Cl2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H
InChI KeyKTXUOWUHFLBZPW-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 locationSource
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
logP5.13ALOGPS
logP4.83ChemAxon
logS-5.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.8 m³·mol⁻¹ChemAxon
Polarizability22.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
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 ID15473
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16307
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 ]