3',4,4',5-tetrachloro-2-(3,4-dichlorophenyl)-1,1'-biphenyl (CHEM051198)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-11-21 13:54:22 UTC
Update Date2016-11-21 13:54:22 UTC
Accession NumberCHEM051198
Identification
Common Name3',4,4',5-tetrachloro-2-(3,4-dichlorophenyl)-1,1'-biphenyl
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Sludge Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC18H8Cl6
Average Molecular Mass436.960 g/mol
Monoisotopic Mass433.876 g/mol
CAS Registry NumberNot Available
IUPAC Name3',4,4',5-tetrachloro-2-(3,4-dichlorophenyl)-1,1'-biphenyl
Traditional Name3',4,4',5-tetrachloro-2-(3,4-dichlorophenyl)-1,1'-biphenyl
SMILESClC1=CC=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1C1=CC=C(Cl)C(Cl)=C1
InChI IdentifierInChI=1S/C18H8Cl6/c19-13-3-1-9(5-15(13)21)11-7-17(23)18(24)8-12(11)10-2-4-14(20)16(22)6-10/h1-8H
InChI KeyLWSGSHZVPGTKGQ-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 Solubility3.4e-07 g/LALOGPS
logP8.55ALOGPS
logP8.89ChemAxon
logS-9.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity105.16 m³·mol⁻¹ChemAxon
Polarizability40.08 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-001i-0000900000-0b82850be48d2851b963Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000900000-2dd8fbc390089201a0dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1006900000-af43b77992ef9ee6b0d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-c5fb329bbb2e6905422dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000900000-ba55eb3ccf4bc7ebd1f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0003900000-163af8267e435b8e02dbSpectrum
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