1,2,3,6,7,8-hexachlorooxanthrene (CHEM046479)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-11-21 09:33:50 UTC
Update Date2016-11-21 09:33:50 UTC
Accession NumberCHEM046479
Identification
Common Name1,2,3,6,7,8-hexachlorooxanthrene
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Sludge Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2,3,6,7,8-Hexachlorodibenzo-p-dioxinKegg
1,2,3,6,7,8-HXCDDKegg
PCDD 67Kegg
1,2,3,6,7,8-HexachlorodibenzodioxinMeSH
HXCDDMeSH
Chemical FormulaC12H2Cl6O2
Average Molecular Mass390.861 g/mol
Monoisotopic Mass387.819 g/mol
CAS Registry NumberNot Available
IUPAC Name1,2,3,6,7,8-hexachlorooxanthrene
Traditional Name1,2,3,6,7,8-hexachlorooxanthrene
SMILESClC1=CC2=C(OC3=C(O2)C(Cl)=C(Cl)C(Cl)=C3)C(Cl)=C1Cl
InChI IdentifierInChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-6-2-4(14)8(16)10(18)12(6)19-5/h1-2H
InChI KeyYCLUIPQDHHPDJJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as chlorinated dibenzo-p-dioxins. These are organic compounds containing a chlorine atom attached to a dibenzo-p-dioxin moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxins
Sub ClassBenzo-p-dioxins
Direct ParentChlorinated dibenzo-p-dioxins
Alternative Parents
Substituents
  • Chlorinated-dibenzo-p-dioxin
  • Diaryl ether
  • Benzenoid
  • Aryl halide
  • Aryl chloride
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility5.6e-05 g/LALOGPS
logP7.41ALOGPS
logP6.62ChemAxon
logS-6.8ALOGPS
pKa (Strongest Basic)-9.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity81.31 m³·mol⁻¹ChemAxon
Polarizability32.9 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-0019000000-c6b0423e6eba04209100Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-2a23ee9dc15685f33f6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0009000000-2a23ee9dc15685f33f6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0009000000-2a23ee9dc15685f33f6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-3d3c43bccd9ba1a9ad9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0009000000-cd3ee89cd1aa411de59aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0009000000-684b592f3c42b864af6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-efb6116aebb54e51b4edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0009000000-efb6116aebb54e51b4edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0009000000-efb6116aebb54e51b4edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-928cd731c98959c5c274Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0009000000-928cd731c98959c5c274Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0009000000-928cd731c98959c5c274Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-0219000000-f6e47eed7165be9040deSpectrum
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 ID38799
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDC18101
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available