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2,2',3,3',4,6'-hexachloro-6-(3,4-dichlorophenyl)-1,1'-biphenyl (CHEM052398)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-11-21 14:45:57 UTC
Update Date2016-11-21 14:45:57 UTC
Accession NumberCHEM052398
Identification
Common Name2,2',3,3',4,6'-hexachloro-6-(3,4-dichlorophenyl)-1,1'-biphenyl
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Sludge Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC18H6Cl8
Average Molecular Mass505.850 g/mol
Monoisotopic Mass501.798 g/mol
CAS Registry NumberNot Available
IUPAC Name2,2',3,3',4,6'-hexachloro-6-(3,4-dichlorophenyl)-1,1'-biphenyl
Traditional Name2,2',3,3',4,6'-hexachloro-6-(3,4-dichlorophenyl)-1,1'-biphenyl
SMILESClC1=CC=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1C1=C(Cl)C=CC(Cl)=C1Cl
InChI IdentifierInChI=1S/C18H6Cl8/c19-9-2-1-7(5-12(9)22)8-6-13(23)17(25)18(26)14(8)15-10(20)3-4-11(21)16(15)24/h1-6H
InChI KeyXATOCACKTMDPOT-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
  • 1,2-dichlorobenzene
  • 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 Solubility1.7e-07 g/LALOGPS
logP9.1ALOGPS
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
Polarizability43.49 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-b12a0d1234bd6dca7465Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000090000-a3395c6120be583e3e82Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1001590000-36c4ec0bd27f16a68c13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000090000-74a93ef8cabef68fe115Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000090000-a38c3a99f8d9f4cdd5cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000290000-3dd612ca2be5a1e63d9cSpectrum
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