Record Information
Version1.0
Creation Date2016-11-21 13:41:49 UTC
Update Date2016-11-21 13:41:49 UTC
Accession NumberCHEM050897
Identification
Common Name3,3',5,5'-tetrachloro-2-(4-chlorophenyl)-1,1'-biphenyl
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Sludge Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H9Cl5
Average Molecular Mass402.520 g/mol
Monoisotopic Mass399.915 g/mol
CAS Registry NumberNot Available
IUPAC Name3,3',5,5'-tetrachloro-2-(4-chlorophenyl)-1,1'-biphenyl
Traditional Name3,3',5,5'-tetrachloro-2-(4-chlorophenyl)-1,1'-biphenyl
SMILESClC1=CC=C(C=C1)C1=C(Cl)C=C(Cl)C=C1C1=CC(Cl)=CC(Cl)=C1
InChI IdentifierInChI=1S/C18H9Cl5/c19-12-3-1-10(2-4-12)18-16(8-15(22)9-17(18)23)11-5-13(20)7-14(21)6-11/h1-9H
InChI KeyCVLHIQCCXZKMPY-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
  • 1,3-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 Solubility4.8e-07 g/LALOGPS
logP8.25ALOGPS
logP8.29ChemAxon
logS-8.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity100.35 m³·mol⁻¹ChemAxon
Polarizability37.75 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, Positivesplash10-0udi-0000900000-de941e68f1783e6d2928Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000900000-f687a7b4b9b6934ffe76Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1129400000-8549158d685f3e6a6c1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-4b1aec8502afed69b189Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-b4d05a953b0b0ed7fdf9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0009000000-9c0bcb9b94f20f26eb50Spectrum
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