Record Information
Version1.0
Creation Date2016-11-21 14:00:55 UTC
Update Date2016-11-21 14:00:55 UTC
Accession NumberCHEM051406
Identification
Common Name2,3,3',4,5-pentachloro-6-(3-chlorophenyl)-1,1'-biphenyl
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Sludge Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H8Cl6
Average Molecular Mass436.960 g/mol
Monoisotopic Mass433.876 g/mol
CAS Registry NumberNot Available
IUPAC Name2,3,3',4,5-pentachloro-6-(3-chlorophenyl)-1,1'-biphenyl
Traditional Name2,3,3',4,5-pentachloro-6-(3-chlorophenyl)-1,1'-biphenyl
SMILESClC1=CC(=CC=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C1=CC=CC(Cl)=C1
InChI IdentifierInChI=1S/C18H8Cl6/c19-11-5-1-3-9(7-11)13-14(10-4-2-6-12(20)8-10)16(22)18(24)17(23)15(13)21/h1-8H
InChI KeyUFQLHSPNJHZPHS-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 Solubility3.0e-07 g/LALOGPS
logP8.65ALOGPS
logP8.89ChemAxon
logS-9.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity105.16 m³·mol⁻¹ChemAxon
Polarizability39.55 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-da76aac0f1897797c0d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000900000-9d07944c1e83df7f5addSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00sj-1007900000-84262102a5dc2922ae86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-fc52c99e818ac77831c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000900000-0c61a97d7ac7fbde30a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0002900000-4e534f3e43a98427d031Spectrum
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