Record Information
Version1.0
Creation Date2016-11-21 17:47:24 UTC
Update Date2016-11-21 17:47:24 UTC
Accession NumberCHEM055483
Identification
Common Name2,2',3,3',4',5,6-heptachloro-4-(3,4-dichlorophenyl)-1,1'-biphenyl
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Sludge Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H5Cl9
Average Molecular Mass540.290 g/mol
Monoisotopic Mass535.759 g/mol
CAS Registry NumberNot Available
IUPAC Name2,2',3,3',4',5,6-heptachloro-4-(3,4-dichlorophenyl)-1,1'-biphenyl
Traditional Name2,2',3,3',4',5,6-heptachloro-4-(3,4-dichlorophenyl)-1,1'-biphenyl
SMILESClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=CC=C(Cl)C(Cl)=C1Cl
InChI IdentifierInChI=1S/C18H5Cl9/c19-8-3-1-6(5-10(8)21)11-15(24)17(26)12(18(27)16(11)25)7-2-4-9(20)14(23)13(7)22/h1-5H
InChI KeyNRLOOLCEXKQRIP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassTerphenyls
Direct ParentP-terphenyls
Alternative Parents
Substituents
  • Para-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 Solubility1.3e-07 g/LALOGPS
logP9.2ALOGPS
logP10.7ChemAxon
logS-9.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity119.57 m³·mol⁻¹ChemAxon
Polarizability46.9 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, Positivesplash10-000i-0000090000-f36f659dd0e0486752e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000090000-40df8b44e8bf78896856Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000390000-6b8873282e90d6ac56acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000090000-8307174b29d8b7eb2e99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000090000-02c98d7c1a5496f8ab2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0000390000-eabb773380032a9f45abSpectrum
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