Benzophenone
Star1
Identification
- Summary
Benzophenone is an ingredient used in sunscreens to absorb UV radiation.
- Generic Name
- Benzophenone
- DrugBank Accession Number
- DB01878
- Background
Benzophenone is the organic compound. Substituted benzophenones such as oxybenzone and dioxybenzone are used in sunscreen.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 182.2179
Monoisotopic: 182.073164942 - Chemical Formula
- C13H10O
- Synonyms
- Benzophenone
- Benzoylbenzene
- Diphenyl ketone
- Diphenylmethanone
- α-oxodiphenylmethane
- α-oxoditane
- External IDs
- FEMA NO. 2134
- NSC-8077
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Associated Conditions
Indication Type Indication Combined Product Details Approval Level Age Group Patient Characteristics Dose Form Used in combination for prophylaxis of Sunburn ••• ••• - Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEstrogen receptor alpha Not Available Humans UEstrogen receptor beta Not Available Humans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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.
Drug Interaction Integrate drug-drug
interactions in your softwarePadeliporfin Benzophenone may increase the photosensitizing activities of Padeliporfin. Tretinoin The risk or severity of adverse effects can be increased when Tretinoin is combined with Benzophenone. - Food Interactions
- Not Available
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Mixture Products
Name Ingredients Dosage Route Labeller Marketing Start Marketing End Region Image Complexion 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 Inc 2017-11-11 2019-11-30 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
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- Aromatic homomonocyclic compound / Aryl ketone / Aryl-phenylketone / Benzophenone / Benzoyl / Diphenylmethane / Hydrocarbon derivative / Ketone / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- benzophenones (CHEBI:41308)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 701M4TTV9O
- CAS number
- 119-61-9
- 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
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
- 18997
- ChEBI
- 41308
- ChEMBL
- CHEMBL90039
- ZINC
- ZINC000000968233
- PDBe Ligand
- BZQ
- Wikipedia
- Benzophenone
- PDB Entries
- 1dzp / 1gt5
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count Not Available Completed Diagnostic Dermatitis, Photocontact 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Cream Topical Gel Topical Lotion Topical Liquid Topical - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting 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
Property Value Source Water 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
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 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 146.7935477 predictedDarkChem Lite v0.1.0 [M-H]- 146.5787477 predictedDarkChem Lite v0.1.0 [M-H]- 146.5865477 predictedDarkChem Lite v0.1.0 [M-H]- 137.45952 predictedDeepCCS 1.0 (2019) [M-H]- 146.7935477 predictedDarkChem Lite v0.1.0 [M-H]- 146.5787477 predictedDarkChem Lite v0.1.0 [M-H]- 146.5865477 predictedDarkChem Lite v0.1.0 [M-H]- 137.45952 predictedDeepCCS 1.0 (2019) [M+H]+ 147.1604477 predictedDarkChem Lite v0.1.0 [M+H]+ 147.4175477 predictedDarkChem Lite v0.1.0 [M+H]+ 147.2872477 predictedDarkChem Lite v0.1.0 [M+H]+ 139.85509 predictedDeepCCS 1.0 (2019) [M+H]+ 147.1604477 predictedDarkChem Lite v0.1.0 [M+H]+ 147.4175477 predictedDarkChem Lite v0.1.0 [M+H]+ 147.2872477 predictedDarkChem Lite v0.1.0 [M+H]+ 139.85509 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.6804477 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.8413477 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.7977477 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.75229 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.6804477 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.8413477 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.7977477 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.75229 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEstrogen 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
- Matsumoto H, Adachi S, Suzuki Y: [Estrogenic activity of ultraviolet absorbers and the related compounds]. Yakugaku Zasshi. 2005 Aug;125(8):643-52. [Article]
2. DetailsEstrogen 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
- Matsumoto H, Adachi S, Suzuki Y: [Estrogenic activity of ultraviolet absorbers and the related compounds]. Yakugaku Zasshi. 2005 Aug;125(8):643-52. [Article]
Drug created at June 13, 2005 13:24 / Updated at February 21, 2021 18:51