Record Information
Version1.0
Creation Date2016-11-21 14:55:31 UTC
Update Date2016-11-21 14:55:31 UTC
Accession NumberCHEM052681
Identification
Common Name2,3,3',4,5-pentachloro-2'-(2,4,6-trichlorophenyl)-1,1'-biphenyl
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Sludge Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H6Cl8
Average Molecular Mass505.850 g/mol
Monoisotopic Mass501.798 g/mol
CAS Registry NumberNot Available
IUPAC Name2,3,3',4,5-pentachloro-2'-(2,4,6-trichlorophenyl)-1,1'-biphenyl
Traditional Name2,3,3',4,5-pentachloro-2'-(2,4,6-trichlorophenyl)-1,1'-biphenyl
SMILESClC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)C=CC=C1C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1
InChI IdentifierInChI=1S/C18H6Cl8/c19-7-4-11(21)15(12(22)5-7)14-8(2-1-3-10(14)20)9-6-13(23)17(25)18(26)16(9)24/h1-6H
InChI KeyXPXAKGRXVRMSEC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as terphenyls. These are polycyclic aromatic compounds containing a terphenyl skeleton, which consists of a benzene ring substituted with two phenyl groups. Isomers of terphenyl include m-terphenyls (1,3-diphenylbenzenes), o-terphenyls (1,2-diphenylbenzenes), p-terphenyls (1,4-diphenylbenzenes).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassTerphenyls
Direct ParentTerphenyls
Alternative Parents
Substituents
  • Terphenyl
  • Polychlorinated biphenyl
  • Chlorinated biphenyl
  • Biphenyl
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.6e-07 g/LALOGPS
logP9.09ALOGPS
logP10.1ChemAxon
logS-9.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity114.77 m³·mol⁻¹ChemAxon
Polarizability42.9 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-70e8c54c7a74eda44ca2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000090000-977e0bfa4a1f6f867e89Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-1070590000-8bb76936898529c1919aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000090000-d1285ac5a93755bb2d25Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000090000-18095c291bc4ec7b53e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000190000-40d1db45795168116e41Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available