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Record Information
Version3.6
Creation Date2012-09-11 17:47:27 UTC
Update Date2016-02-11 02:02:23 UTC
HMDB IDHMDB32049
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzophenone
DescriptionBenzophenone is found in fruits. Benzophenone is present in grapes. Benzophenone is a flavouring agent Benzophenone is a common photosensitizer in photochemistry. It crosses from the S1 state into the triplet state with nearly 100% yield. The resulting diradical will abstract a hydrogen atom from a suitable hydrogen donor to form a ketyl radical. Benzophenone is the organic compound with the formula (C6H5)2CO, generally abbreviated Ph2CO. Benzophenone is a widely used building block in organic chemistry, being the parent diarylketone. Benzophenone has been shown to exhibit anti-inflammatory function (PMID 2775414 ). Benzophenone belongs to the family of Benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
Structure
Thumb
Synonyms
ValueSource
Diphenyl ketoneKegg
1DZPHMDB
a-OxodiphenylmethaneHMDB
a-OxoditaneHMDB
Adjutan 6016HMDB
ADK stab 1413HMDB
alpha -OxodiphenylmethaneHMDB
alpha -OxoditaneHMDB
alpha-OxodiphenylmethaneHMDB
alpha-OxoditaneHMDB
BenzopheneoneHMDB
BENZOPHENONE (8ci)HMDB
Benzophenone (diphenyl-ketone)HMDB
Benzoyl-benzeneHMDB
BenzoylbenzeneHMDB
BZQHMDB
Di(phenyl)methanoneHMDB
Diphenyl-methanonHMDB
Diphenyl-methanoneHMDB
DiphenylketoneHMDB
DiphenylmethanoneHMDB
Diphenylmethanone, 9ciHMDB
FEMA 2134HMDB
Kayacure BPHMDB
Ketone, diphenylHMDB
METHANONE, diphenyl- (9ci)HMDB
Phenyl ketoneHMDB
Chemical FormulaC13H10O
Average Molecular Weight182.2179
Monoisotopic Molecular Weight182.073164942
IUPAC Namediphenylmethanone
Traditional Namebenzophenone
CAS Registry Number119-61-9
SMILES
O=C(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChI KeyInChIKey=RWCCWEUUXYIKHB-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzophenones
Direct ParentBenzophenones
Alternative Parents
Substituents
  • Benzophenone
  • Diphenylmethane
  • Acetophenone
  • Aryl ketone
  • Benzoyl
  • Ketone
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
  • Food
Biofunction
  • anti-inflammatory
Application
  • Drug
Cellular locations
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point26 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.137 mg/mL at 25 °CNot Available
LogP3.18Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.04 mg/mLALOGPS
logP3.03ALOGPS
logP3.43ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.63 m3·mol-1ChemAxon
Polarizability20.19 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
MSMass Spectrum (Electron Ionization)splash10-0a6r-6900000000-e66f1faddf56bc55ae47View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Biological Properties
Cellular Locations
  • Membrane
Biofluid Locations
  • Saliva
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.0141 (0.0110-0.0181) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
details
UrineDetected and Quantified0.0160 (0.0121-0.0212) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01878
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB008753
KNApSAcK IDNot Available
Chemspider ID2991
KEGG Compound IDC06354
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBenzophenone
NuGOwiki LinkHMDB32049
Metagene LinkHMDB32049
METLIN IDNot Available
PubChem Compound3102
PDB IDBZQ
ChEBI ID3034
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Vigorita MG, Previtera T, Trovato A, Monforte MT, Barbera R, Bisignano G: N-trifluoroacetyl derivatives as pharmacological agents. IV--Antiinflammatory and related properties; antimicrobial activity of some polyaromatic trifluoroacetamides. Farmaco. 1989 Feb;44(2):173-84. [2775414 ]
  2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.