Diphenylcyclopropenone (CHEM019075)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:48:00 UTC
Update Date2016-11-09 01:15:55 UTC
Accession NumberCHEM019075
Identification
Common NameDiphenylcyclopropenone
ClassSmall Molecule
DescriptionA cyclopropenone compound having phenyl substituents at the 2- and 3-positions.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,3-Diphenylcycloprop-2-en-1-oneChEBI
2,3-DiphenylcyclopropenoneChEBI
DPCChEBI
DPCPChEBI
DiphencyproneChEBI
2,3-Diphenyl-2-cyclopropen-1-oneMeSH
Diphenylcyclopropenone monohydrateMeSH
Chemical FormulaC15H10O
Average Molecular Mass206.244 g/mol
Monoisotopic Mass206.073 g/mol
CAS Registry Number886-38-4
IUPAC Namediphenylcycloprop-2-en-1-one
Traditional Namediphenylcyclopropenone
SMILESO=C1C(=C1C1=CC=CC=C1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H
InChI KeyHCIBTBXNLVOFER-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Cyclic ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.0099 g/LALOGPS
logP3.72ALOGPS
logP3.85ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-8.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity64.42 m³·mol⁻¹ChemAxon
Polarizability22.74 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, Positivesplash10-0a4i-0980000000-d3257e509ffef2fbc9d4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0a6r-0980000000-df3e8a9cbfaa4e19de32Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0a6r-0980000000-df3e8a9cbfaa4e19de32Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-004i-0920000000-2012480e3689e8d918d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-63e29cb75c5d5215b0baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0590000000-8c201e7f09132dba49abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-5910000000-92f8c8704303161db6e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-9d0ad3542e8124d70553Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-240005dbe8893058350fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a70-3970000000-5a4ed3f8951da261a91dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-8542e9f7b2f8832e9036Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-8542e9f7b2f8832e9036Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0900000000-30ce4a58a5ca739be38fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-5c1dd72dd38edfd84247Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-5c1dd72dd38edfd84247Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-0590000000-6420b71ed965cdf371baSpectrum
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 IDDB12173
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 LinkDiphenylcyclopropenone
Chemspider IDNot Available
ChEBI ID53074
PubChem Compound ID65057
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15009707
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24307611
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24308833
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24385090
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24421563
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=24751728