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Showing metabocard for 3,3',5-Trichlorobiphenyl (HMDB0248609)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 02:02:20 UTC
Update Date2022-11-23 21:39:02 UTC
HMDB IDHMDB0248609
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,3',5-Trichlorobiphenyl
DescriptionAROCLOR 1016, also known as aroclor-1016, 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. Based on a literature review very few articles have been published on AROCLOR 1016. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,3',5-trichlorobiphenyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,3',5-Trichlorobiphenyl 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 HMDB0248609 (3,3',5-Trichlorobiphenyl)

  Mrv0541 02241204242D          

 15 16  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
   -1.4289   -4.9500    0.0000 Cl  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  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
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3D MOL for HMDB0248609 (3,3',5-Trichlorobiphenyl)

HMDB0248609
     RDKit          3D
Aroclor 1016
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.8064   -0.9227    2.3940 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -0.5417    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.3911   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669   -0.0950   -1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    0.0483   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -0.1031   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    0.0640   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    0.9454   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    1.1211   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    2.2637   -2.0306 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    0.4190   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -0.4644    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -1.3815    1.9813 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -0.6356    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -0.3953    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840   -0.5091   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    0.0300   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    0.2804   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    1.5358   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644    0.5778   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -1.3336    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -0.5125    1.9561 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  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  6 15  2  0
 15  2  1  0
 14  7  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
 11 20  1  0
 14 21  1  0
 15 22  1  0
M  END
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3D SDF for HMDB0248609 (3,3',5-Trichlorobiphenyl)

  Mrv0541 02241204242D          

 15 16  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
   -1.4289   -4.9500    0.0000 Cl  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  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248609

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-10-3-1-2-8(4-10)9-5-11(14)7-12(15)6-9/h1-7H

> <INCHI_KEY>
RIBGNAJQTOXRDK-UHFFFAOYSA-N

> <FORMULA>
C12H7Cl3

> <MOLECULAR_WEIGHT>
257.543

> <EXACT_MASS>
255.961333345

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.857240617836588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dichloro-5-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3',5-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0248609 (3,3',5-Trichlorobiphenyl)

HMDB0248609
     RDKit          3D
Aroclor 1016
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.8064   -0.9227    2.3940 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -0.5417    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.3911   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669   -0.0950   -1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    0.0483   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -0.1031   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    0.0640   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    0.9454   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    1.1211   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    2.2637   -2.0306 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    0.4190   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -0.4644    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -1.3815    1.9813 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -0.6356    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -0.3953    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840   -0.5091   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    0.0300   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    0.2804   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    1.5358   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644    0.5778   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -1.3336    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -0.5125    1.9561 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  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  6 15  2  0
 15  2  1  0
 14  7  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
 11 20  1  0
 14 21  1  0
 15 22  1  0
M  END
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PDB for HMDB0248609 (3,3',5-Trichlorobiphenyl)

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 Cl   UNK     0      -2.667  -9.240   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -5.335  -4.620   0.000  0.00  0.00          Cl+0
HETATM   15  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   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0248609 (3,3',5-Trichlorobiphenyl)

COMPND    HMDB0248609
HETATM    1 CL1  UNL     1       3.806  -0.923   2.394  1.00  0.00          CL  
HETATM    2  C1  UNL     1       2.864  -0.542   0.941  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.499  -0.391  -0.266  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.767  -0.095  -1.394  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.396   0.048  -1.300  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.761  -0.103  -0.088  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.699   0.064  -0.053  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.312   0.945  -0.917  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.681   1.121  -0.906  1.00  0.00           C  
HETATM   10 CL2  UNL     1      -3.433   2.264  -2.031  1.00  0.00          CL  
HETATM   11  C9  UNL     1      -3.495   0.419  -0.026  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.888  -0.464   0.842  1.00  0.00           C  
HETATM   13 CL3  UNL     1      -3.883  -1.381   1.981  1.00  0.00          CL  
HETATM   14  C11 UNL     1      -1.502  -0.636   0.823  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.501  -0.395   1.013  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.584  -0.509  -0.319  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.235   0.030  -2.354  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.794   0.280  -2.169  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.729   1.536  -1.641  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.564   0.578  -0.041  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.022  -1.334   1.510  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.002  -0.512   1.956  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   15
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6   18
CONECT    6    7   15   15
CONECT    7    8    8   14
CONECT    8    9   19
CONECT    9   10   11   11
CONECT   11   12   20
CONECT   12   13   14   14
CONECT   14   21
CONECT   15   22
END
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SMILES for HMDB0248609 (3,3',5-Trichlorobiphenyl)

ClC1=CC=CC(=C1)C1=CC(Cl)=CC(Cl)=C1
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INCHI for HMDB0248609 (3,3',5-Trichlorobiphenyl)

InChI=1S/C12H7Cl3/c13-10-3-1-2-8(4-10)9-5-11(14)7-12(15)6-9/h1-7H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Aroclor-1016MeSH
Chemical FormulaC12H7Cl3
Average Molecular Weight257.543
Monoisotopic Molecular Weight255.961333345
IUPAC Name1,3-dichloro-5-(3-chlorophenyl)benzene
Traditional Name3,3',5-trichlorobiphenyl
CAS Registry NumberNot Available
SMILES
ClC1=CC=CC(=C1)C1=CC(Cl)=CC(Cl)=C1
InChI Identifier
InChI=1S/C12H7Cl3/c13-10-3-1-2-8(4-10)9-5-11(14)7-12(15)6-9/h1-7H
InChI KeyRIBGNAJQTOXRDK-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
  • 1,3-dichlorobenzene
  • 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
logP5.69ALOGPS
logP5.43ChemAxon
logS-6.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity65.61 m³·mol⁻¹ChemAxon
Polarizability24.86 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 ID34871
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound38037
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 ]