Record Information
Version1.0
Creation Date2016-05-22 03:33:53 UTC
Update Date2016-11-09 01:15:24 UTC
Accession NumberCHEM016486
Identification
Common NameXanthone
ClassSmall Molecule
DescriptionThe parent compound of the xanthone class consisting of xanthene bearing a single oxo substituent at position 9.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
9-OxoxantheneChEBI
9-XanthenoneChEBI
9-XanthoneChEBI
Benzophenone oxideChEBI
Dibenzo-gamma-pyroneChEBI
Diphenylene ketone oxideChEBI
GenicideChEBI
XanthenoneChEBI
Dibenzo-g-pyroneGenerator
Dibenzo-γ-pyroneGenerator
Xanthen-9-oneMeSH
9H-Xanthene, 9-oxo-PhytoBank
Dibenzo[b,e]pyran-10-onePhytoBank
XanthonePhytoBank
Chemical FormulaC13H8O2
Average Molecular Mass196.205 g/mol
Monoisotopic Mass196.052 g/mol
CAS Registry Number90-47-1
IUPAC Name9H-xanthen-9-one
Traditional Namexanthone
SMILESO=C1C2=CC=CC=C2OC2=CC=CC=C12
InChI IdentifierInChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
InChI KeyJNELGWHKGNBSMD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthones
Alternative Parents
Substituents
  • Xanthone
  • Chromone
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen 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 Solubility0.029 g/LALOGPS
logP3.11ALOGPS
logP2.96ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.82 m³·mol⁻¹ChemAxon
Polarizability20.32 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-0900000000-2a6ddada06a147a5f12aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0002-0900000000-4a98c46dea14e335a923Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0002-0900000000-17970e924842b56f3c91Spectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0002-0900000000-0418cb3d4e5697ba3533Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-00ke-2900000000-13fe0121a7d4faaa3bffSpectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0002-0900000000-0d6bcb4c4f68b96ab570Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-2c80969f29dc0fc06748Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-3a23ab522d8e7a3bebc1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-1900000000-ea748f7b9eb6ec4633cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-db39604f09850bb0176fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-db39604f09850bb0176fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0900000000-459e9463bbeddf611f1dSpectrum
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 IDHMDB0259922
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00040678
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkXanthone
Chemspider ID6753
ChEBI ID37647
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available