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Identification
NameBenzophenone
Accession NumberDB01878  (EXPT00794)
TypeSmall Molecule
GroupsExperimental
Description

Benzophenone is the organic compound. Substituted benzophenones such as oxybenzone and dioxybenzone are used in sunscreen.

Structure
Thumb
Synonyms
SynonymLanguageCode
BenzoylbenzeneNot AvailableNot Available
Diphenyl ketoneNot AvailableNot Available
DiphenylmethanoneNot AvailableNot Available
Phenyl ketoneNot AvailableNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
Categories
CAS number119-61-9
WeightAverage: 182.2179
Monoisotopic: 182.073164942
Chemical FormulaC13H10O
InChI KeyRWCCWEUUXYIKHB-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
IUPAC Name
diphenylmethanone
SMILES
O=C(C1=CC=CC=C1)C1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzophenones
Direct parentBenzophenones
Alternative parentsDiphenylmethanes; Acetophenones; Benzoyl Derivatives; Ketones; Enolates; Polyamines
Substituentsacetophenone; benzoyl; ketone; enolate; polyamine; carbonyl group
Classification descriptionThis compound belongs to the benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9974
Blood Brain Barrier + 0.9841
Caco-2 permeable + 0.9389
P-glycoprotein substrate Non-substrate 0.7743
P-glycoprotein inhibitor I Non-inhibitor 0.8819
P-glycoprotein inhibitor II Non-inhibitor 0.9486
Renal organic cation transporter Non-inhibitor 0.7907
CYP450 2C9 substrate Non-substrate 0.8005
CYP450 2D6 substrate Non-substrate 0.9528
CYP450 3A4 substrate Non-substrate 0.782
CYP450 1A2 substrate Inhibitor 0.8099
CYP450 2C9 substrate Non-inhibitor 0.8791
CYP450 2D6 substrate Non-inhibitor 0.9505
CYP450 2C19 substrate Non-inhibitor 0.5414
CYP450 3A4 substrate Non-inhibitor 0.9524
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6136
Ames test Non AMES toxic 0.9741
Carcinogenicity Non-carcinogens 0.6164
Biodegradation Ready biodegradable 0.6106
Rat acute toxicity 1.8492 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9253
hERG inhibition (predictor II) Non-inhibitor 0.9292
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point47.8 °CPhysProp
boiling point305.4 °CPhysProp
water solubility137 mg/L (at 25 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP3.18HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility0.0401ALOGPS
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 RuleNoChemAxon
Spectra
Spectra1D NMR
References
Synthesis Reference

Mitsuru Kondo, Hiroshi Iwasaki, Kiyoshi Yasui, Makoto Miyake, “Process for preparing benzophenone derivatives.” U.S. Patent US4323700, issued September, 1963.

US4323700
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC06354
PubChem Compound3102
PubChem Substance46507784
ChemSpider2991
BindingDB22726
ChEBI3034
ChEMBL
HETBZQ
WikipediaBenzophenone
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:16