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Benzophenone - DrugBank

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Benzophenone

Targets (2)

Identification

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Name
Benzophenone
Accession Number
DB01878  (EXPT00794)
Type
Small Molecule
Groups
Experimental
Description

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

Structure
3DMOLSDF3D-SDFPDBSMILESInChI Similar Structures

Structure for Benzophenone (DB01878)

Synonyms
  • Benzoylbenzene
  • Diphenyl ketone
  • Diphenylmethanone
  • α-oxodiphenylmethane
  • α-oxoditane
External IDs
FEMA NO. 2134 / NSC-8077
Mixture Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndComplexion Protection Moisturizer SPF Benzophenone (3.6 mg/100mL) + Avobenzone (1 mg/100mL) + Octinoxate (7.5 mg/100mL) + Octisalate (5 mg/100mL) Cream Topical USRX LLC 2019-07-08 Not applicable US Daily Moisturizing SPF 15 Benzophenone (30 mg/1mL) + Octinoxate (75 mg/1mL) + Octisalate (30 mg/1mL) Cream Topical Vivier Pharma 2017-11-11 Not applicable US Metasol Benzophenone (.05 g/50g) + Hydroquinone (1 g/50g) Gel Topical International Beauty Exchange 2011-01-01 Not applicable US Moisturizing Sunblock Benzophenone (3 g/100g) + Octinoxate (6 g/100g) + Titanium dioxide (8 g/100g) Lotion Topical Vienna Health And Beauty Corporation 2010-07-01 Not applicable US nanocare Moisturizing Sunscreen SPF 50 Benzophenone (60 mg/1mL) + Avobenzone (30 mg/1mL) + Homosalate (100 mg/1mL) + Octisalate (50 mg/1mL) + Octocrylene (80 mg/1mL) Lotion Topical Deramzone Solutions, Inc. 2012-10-15 Not applicable US nanocare Moisturizing Sunscreen SPF 50 Benzophenone (60 mg/1mL) + Avobenzone (30 mg/1mL) + Homosalate (100 mg/1mL) + Octisalate (50 mg/1mL) + Octocrylene (80 mg/1mL) Lotion Topical Deramzone Solutions, Inc. 2012-10-15 2012-10-18 US Sun Defense SPF 30 Benzophenone (3.0 %) + Octinoxate (7.5 %) + Octisalate (3.0 %) + Titanium dioxide (4.0 %) Cream Topical Keyano International Inc. 2006-08-18 2014-08-26 Canada Sunscreen SPF30 Benzophenone (0.5 g/100g) + Avobenzone (0.75 g/100g) + Ethylhexyl methoxycrylene (1.25 g/100g) + Peg-100 stearate (2.5 g/100g) + Titanium dioxide (4 g/100g) Liquid Topical NINGBO JIANGBEI OCEAN STAR TRADING CO.,LTD 2015-02-20 Not applicable US
Categories
UNII
701M4TTV9O
CAS number
119-61-9
Weight
Average: 182.2179
Monoisotopic: 182.073164942
Chemical Formula
C13H10O
InChI Key
RWCCWEUUXYIKHB-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

Pharmacology

Indication
Not Available
Associated Conditions
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganismUEstrogen receptor alpha Not Available Humans UEstrogen receptor beta Not Available Humans
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Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist. Not Available
Food Interactions
Not Available

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 References
Not Available
External Links
Human Metabolome Database
HMDB0032049
KEGG Compound
C06354
PubChem Compound
3102
PubChem Substance
46507784
ChemSpider
2991
BindingDB
22726
ChEBI
41308
ChEMBL
CHEMBL90039
HET
BZQ
Wikipedia
Benzophenone
PDB Entries
1dzp / 1gt5

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCountNot Available Completed Diagnostic Dermatitis, Photocontact 1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
FormRouteStrengthCream Topical Gel Topical Lotion Topical Liquid Topical
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSourcemelting point (°C) 47.8 °C PhysProp boiling point (°C) 305.4 °C PhysProp water solubility 137 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP 3.18 HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSourceWater Solubility 0.0401 mg/mL ALOGPS logP 3.03 ALOGPS logP 3.43 ChemAxon logS -3.7 ALOGPS pKa (Strongest Basic) -7.5 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 1 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 17.07 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 56.63 m3·mol-1 ChemAxon Polarizability 20.19 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon
Predicted ADMET features
PropertyValueProbabilityHuman 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 inhibitor Non-inhibitor 0.8791 CYP450 2D6 inhibitor Non-inhibitor 0.9505 CYP450 2C19 inhibitor Non-inhibitor 0.5414 CYP450 3A4 inhibitor 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 ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash KeyPredicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available GC-MS Spectrum - EI-B GC-MS splash10-0a6r-6900000000-b948527870febd59c85e GC-MS Spectrum - EI-B GC-MS splash10-0a6r-4900000000-93e6c7526327719d728d GC-MS Spectrum - EI-B GC-MS splash10-0a4i-3900000000-23d78741cacbe9443a57 GC-MS Spectrum - EI-B GC-MS splash10-0a6r-6900000000-eb0842414a2a12ff24b3 GC-MS Spectrum - EI-B GC-MS splash10-0a6r-7900000000-95f4bdf3395ce8c0bc20 GC-MS Spectrum - EI-B GC-MS splash10-0a6r-6900000000-7c028c0aa3b44d2ee6be Mass Spectrum (Electron Ionization) MS splash10-0a6r-6900000000-e66f1faddf56bc55ae47 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available MS/MS Spectrum - ESI-ITFT , positive LC-MS/MS splash10-0a4i-0900000000-1f9db6636ef926e9a822 MS/MS Spectrum - APCI-ITFT , positive LC-MS/MS splash10-0a4i-0900000000-c08dc4bd854f23a10ab6 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzophenones
Direct Parent
Benzophenones
Alternative Parents
Diphenylmethanes / Aryl-phenylketones / Benzoyl derivatives / Organic oxides / Hydrocarbon derivatives
Substituents
Benzophenone / Aryl-phenylketone / Diphenylmethane / Aryl ketone / Benzoyl / Ketone / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
benzophenones (CHEBI:41308)

Targets

Details1. Estrogen receptor alpha
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissu...
Gene Name
ESR1
Uniprot ID
P03372
Uniprot Name
Estrogen receptor
Molecular Weight
66215.45 Da
References
  1. Matsumoto H, Adachi S, Suzuki Y: [Estrogenic activity of ultraviolet absorbers and the related compounds]. Yakugaku Zasshi. 2005 Aug;125(8):643-52. [PubMed:16079615]
Details2. Estrogen receptor beta
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent m...
Gene Name
ESR2
Uniprot ID
Q92731
Uniprot Name
Estrogen receptor beta
Molecular Weight
59215.765 Da
References
  1. Matsumoto H, Adachi S, Suzuki Y: [Estrogenic activity of ultraviolet absorbers and the related compounds]. Yakugaku Zasshi. 2005 Aug;125(8):643-52. [PubMed:16079615]
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Drug created on June 13, 2005 07:24 / Updated on September 02, 2019 17:11

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