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Showing metabocard for 2,2',3,4,5'-Pentachlorobiphenyl (HMDB0341498)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2023-03-30 19:36:43 UTC
Update Date2023-03-30 19:36:43 UTC
HMDB IDHMDB0341498
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,2',3,4,5'-Pentachlorobiphenyl
Description2,2',3,4,5-Pentachlorobiphenyl 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',3,4,5-Pentachlorobiphenyl is possibly neutral. 2,2',3,4,5-Pentachlorobiphenyl is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. They will bioaccumulate by binding to receptor proteins such as uteroglobin. Only preventing further exposure and treating the observed symptoms can be done. The major metabolites are hydroxylated products which are excreted in the bile and faeces. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. The most common health effects of PCBs are skin conditions such as chloracne and rashes.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341498 (2,2',3,4,5'-Pentachlorobiphenyl)


  Mrv0541 02241204252D          

 17 18  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
    0.7145   -3.7125    0.0000 Cl  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   -2.8875    0.0000 Cl  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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    1.4289   -4.1250    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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
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3D MOL for HMDB0341498 (2,2',3,4,5'-Pentachlorobiphenyl)

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3D SDF for HMDB0341498 (2,2',3,4,5'-Pentachlorobiphenyl)

  Mrv0541 02241204252D          

 17 18  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
    0.7145   -3.7125    0.0000 Cl  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   -2.8875    0.0000 Cl  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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    1.4289   -4.1250    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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341498

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC=C1C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-8-4-2-1-3-6(8)7-5-9(14)11(16)12(17)10(7)15/h1-5H

> <INCHI_KEY>
AIURIRUDHVDRFQ-UHFFFAOYSA-N

> <FORMULA>
C12H5Cl5

> <MOLECULAR_WEIGHT>
326.433

> <EXACT_MASS>
323.883388695

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.590018803714294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.21820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.84e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',3,4,5-pentachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for HMDB0341498 (2,2',3,4,5'-Pentachlorobiphenyl)
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PDB for HMDB0341498 (2,2',3,4,5'-Pentachlorobiphenyl)
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 Cl   UNK     0       1.334  -6.930   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      -1.334  -5.390   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       2.667  -7.700   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9                                                            
CONECT   11    4   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

Download
3D PDB for HMDB0341498 (2,2',3,4,5'-Pentachlorobiphenyl)
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SMILES for HMDB0341498 (2,2',3,4,5'-Pentachlorobiphenyl)
ClC1=CC=CC=C1C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1
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INCHI for HMDB0341498 (2,2',3,4,5'-Pentachlorobiphenyl)
InChI=1S/C12H5Cl5/c13-8-4-2-1-3-6(8)7-5-9(14)11(16)12(17)10(7)15/h1-5H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H5Cl5
Average Molecular Weight326.433
Monoisotopic Molecular Weight323.883388695
IUPAC Name1,2,3,4-tetrachloro-5-(2-chlorophenyl)benzene
Traditional Name2,2',3,4,5-pentachlorobiphenyl
CAS Registry NumberNot Available
SMILES
ClC1=CC=CC=C1C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1
InChI Identifier
InChI=1S/C12H5Cl5/c13-8-4-2-1-3-6(8)7-5-9(14)11(16)12(17)10(7)15/h1-5H
InChI KeyAIURIRUDHVDRFQ-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
logP6.76ALOGPS
logP6.64ChemAxon
logS-7.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity75.22 m³·mol⁻¹ChemAxon
Polarizability28.59 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
GC-MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)splash10-004i-1479000000-57916f159c5dd0f401bd2014-09-20Not AvailableView Spectrum
MS/MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,5'-Pentachlorobiphenyl  10V, Positive-QTOFsplash10-00di-0009000000-59d2cbac7daaefc572652016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,5'-Pentachlorobiphenyl  20V, Positive-QTOFsplash10-00di-0009000000-1e5bd3ef43f0edfc960f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,5'-Pentachlorobiphenyl  40V, Positive-QTOFsplash10-00di-2059000000-608429e2f72cf9872e6d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,5'-Pentachlorobiphenyl  10V, Negative-QTOFsplash10-00di-0009000000-84e7f245981dde342b632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,5'-Pentachlorobiphenyl  20V, Negative-QTOFsplash10-00di-0009000000-84e7f245981dde342b632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,5'-Pentachlorobiphenyl  40V, Negative-QTOFsplash10-00di-0029000000-11060e0e6069fef423472016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound41404  
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 ReferencesNot Available