Record Information
Version1.0
Creation Date2016-10-28 18:57:18 UTC
Update Date2016-10-28 18:57:18 UTC
Accession NumberCHEM046094
Identification
Common Name2,3,6-trichloronaphthalene
ClassSmall Molecule
Description
Contaminant Sources
  • Sludge Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC10H5Cl3
Average Molecular Mass231.500 g/mol
Monoisotopic Mass229.946 g/mol
CAS Registry NumberNot Available
IUPAC Name2,3,6-trichloronaphthalene
Traditional Name2,3,6-trichloronaphthalene
SMILESClC1=CC2=CC(Cl)=C(Cl)C=C2C=C1
InChI IdentifierInChI=1S/C10H5Cl3/c11-8-2-1-6-4-9(12)10(13)5-7(6)3-8/h1-5H
InChI KeyZYTLBFKRYKUCMJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as chloronaphthalenes. These are aromatic heterocyclic compounds containing a naphthalene moiety substituted at one or more positions by a chlorine atom.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassChloronaphthalenes
Direct ParentChloronaphthalenes
Alternative Parents
Substituents
  • Chloronaphthalene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.00032 g/LALOGPS
logP5.26ALOGPS
logP4.77ChemAxon
logS-5.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.92 m³·mol⁻¹ChemAxon
Polarizability21.53 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-f1beb3f453eb6b14043dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-2cd116685cf77ce56c16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0490000000-b99531776d35b484aa2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-0811ed4354db11cfafa7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-0811ed4354db11cfafa7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0390000000-c4d403822765de48384dSpectrum
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 ID93305
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available