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Record Information
Version1.0
Creation Date2016-05-19 01:33:42 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004064
Identification
Common NameDiphacinone
ClassSmall Molecule
Description
Contaminant Sources
  • Clean Air Act Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
DiphacineMeSH
Diphenadione, sodium saltMeSH
DiphenacinMeSH
DifenadionMeSH
DiphenylacetylindandioneChEMBL
DiphenadioneMeSH
DiphacinoneMeSH
Chemical FormulaC23H16O3
Average Molecular Mass340.378 g/mol
Monoisotopic Mass340.110 g/mol
CAS Registry Number82-66-6
IUPAC Name2-(2,2-diphenylacetyl)-2,3-dihydro-1H-indene-1,3-dione
Traditional Namedidion
SMILESO=C(C(C1=CC=CC=C1)C1=CC=CC=C1)C1C(=O)C2=CC=CC=C2C1=O
InChI IdentifierInChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H
InChI KeyJYGLAHSAISAEAL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Indanedione
  • Indanone
  • Indane
  • Aryl alkyl ketone
  • Aryl ketone
  • 1,3-diketone
  • 1,3-dicarbonyl compound
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.00076 g/LALOGPS
logP4.46ALOGPS
logP4.78ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)4.18ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area51.21 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity99.8 m³·mol⁻¹ChemAxon
Polarizability35.39 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0209000000-56c977b2b54ba212c28eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0914000000-79f61b0469a6b2ebde2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06dj-2900000000-1ce140728917d4575135View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0109000000-6cbf0d848743f0bd4462View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0903000000-d27d75f7e57c78523026View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-3900000000-c2a247cc39a7a77e02b3View in MoNA
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 IDDB13347
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 LinkDiphenadione
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6719
Kegg Compound IDC18698
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available