dioxybenzone | C14H12O4 - PubChem Page 1 of 18 NIH U.S. National Library of Medicine National Center for Biotechnology Information dioxybenzone Vendors Literature Patents Bioactivities Also known as: 2,2'-DIHYDROXY-4-METHOXYBENZOPHENONE, 131-53-3, Dioxybenzon, Advastab 47, Cyasorb UV 24, Spectra-sorb UV 24 Molecular Molecular Weight: InChI Key: FDA UNII: Formula: 244.24268 g/mol MEZZCSHVIGVWFI-UHFFFAOYSA-N B762XZ551X CHO14 12 4 http://pubchem.ncbi.nlm.nih.gov/compound/8569 3/16/2015 dioxybenzone | C14H12O4 - PubChem Page 2 of 18 Contents 1 2D Structure 2 3D Conformer 3 Identification 4 Chemical and Physical Properties 5 Related Records 6 Chemical Vendors 7 Literature 8 Patents 9 Biological Test Results 10 Classification 11 Information Sources http://pubchem.ncbi.nlm.nih.gov/compound/8569 3/16/2015 dioxybenzone | C14H12O4 - PubChem Page 3 of 18 1 2D Structure Search Download from PubChem [3] http://pubchem.ncbi.nlm.nih.gov http://pubchem.ncbi.nlm.nih.gov/compound/8569 3/16/2015 dioxybenzone | C14H12O4 - PubChem Page 4 of 18 2 3D Conformer Search Download from PubChem [3] http://pubchem.ncbi.nlm.nih.gov http://pubchem.ncbi.nlm.nih.gov/compound/8569 3/16/2015 dioxybenzone | C14H12O4 - PubChem Page 5 of 18 3 Identification 3.1 Computed Descriptors 3.1.1 IUPAC Name (2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone from PubChem [3] http://pubchem.ncbi.nlm.nih.gov 3.1.2 InChI InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 from PubChem [3] http://pubchem.ncbi.nlm.nih.gov 3.1.3 InChI Key MEZZCSHVIGVWFI-UHFFFAOYSA-N from PubChem [3] http://pubchem.ncbi.nlm.nih.gov 3.1.4 Canonical SMILES COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O from PubChem [3] http://pubchem.ncbi.nlm.nih.gov 3.2 Other Identifiers 3.2.1 UNII B762XZ551X from FDA/SPL Indexing data [2] http://www.fda.gov/ForIndustry/DataStandards/StructuredProductLabeling/ucm377913.htm 3.2.2 Wikipedia Dioxybenzone from Wiki [1] http://en.wikipedia.org/wiki/Dioxybenzone 3.3 Synonyms 3.3.1 MeSH Synonyms 1. dioxybenzone from MeSH [4] http://www.ncbi.nlm.nih.gov/mesh/67004839 3.3.2 Depositor-Supplied Synonyms 1 di b 11 CbUV 24 Li ht Ab b http://pubchem.ncbi.nlm.nih.gov/compound/8569 3/16/2015 dioxybenzone | C14H12O4 - PubChem Page 6 of 18 2. 2,2'-DIHYDROXY-4-METHOXYBENZOPHENONE 12. UF 2 3. 131-53-3 13. UV 24 4. Dioxybenzon 14. (2-Hydroxy-4-methoxyphenyl)(2-hydroxyp 5. Advastab 47 15. Dioxybenzonum [INN-Latin] 6. Cyasorb UV 24 16. Dioxibenzona [INN-Spanish] 7. Spectra-sorb UV 24 17. Benzophenone, 2,2'-dihydroxy-4-methox 8. Benzophenone-8 18. UNII-B762XZ551X 9. Methanone, (2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)- 19. CCRIS 6231 10. Dioxibenzonum 20. NSC56769 from PubChem [3] http://pubchem.ncbi.nlm.nih.gov 3.4 Create Date 2005-03-26 from PubChem [3] http://pubchem.ncbi.nlm.nih.gov http://pubchem.ncbi.nlm.nih.gov/compound/8569 3/16/2015 dioxybenzone | C14H12O4 - PubChem Page 7 of 18 4 Chemical and Physical Properties 4.1 Computed Properties Molecular Weight 244.24268 g/mol Molecular Formula CHO14 12 4 XLogP3 3.3 Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4 Rotatable Bond Count 3 Exact Mass 244.073559 g/mol Monoisotopic Mass 244.073559 g/mol Topological Polar Surface Area 66.8 A^2 Heavy Atom Count 18 Formal Charge 0 Complexity 292 Isotope Atom Count 0 Defined Atom Stereocenter Count 0 Undefined Atom Stereocenter Count 0 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 Covalently-Bonded Unit Count 1 from PubChem [3] http://pubchem.ncbi.nlm.nih.gov http://pubchem.ncbi.nlm.nih.gov/compound/8569 3/16/2015 dioxybenzone | C14H12O4 - PubChem Page 8 of 18 5 Related Records 5.1 Related Compounds with Annotation Download Medications (1) Literature (191) 3D Structure (20) Bioactivities (1343) Patents (2213) oxybenzone from PubChem [3] http://pubchem.ncbi.nlm.nih.gov 5.2 Related Compounds Same Parent, Exact (2) from PubChem [3] http://pubchem.ncbi.nlm.nih.gov Mixtures, Components, and Neutralized Forms (15) from PubChem [3] http://pubchem.ncbi.nlm.nih.gov Similar Compounds (6898) from PubChem [3] http://pubchem.ncbi.nlm.nih.gov Similar Conformers (2937) from PubChem [3] http://pubchem.ncbi.nlm.nih.gov 5.3 Related Substances All (134) from PubChem [3] http://pubchem.ncbi.nlm.nih.gov Same (108) from PubChem [3] http://pubchem.ncbi.nlm.nih.gov Mixture (26) from PubChem [3] http://pubchem.ncbi.nlm.nih.gov 5.4 Entrez Crosslinks PubMed (7) from PubChem [3] http://pubchem.ncbi.nlm.nih.gov Taxonomy (2) from PubChem [3] http://pubchem.ncbi.nlm.nih.gov Gene (3) from PubChem [3] http://pubchem.ncbi.nlm.nih.gov http://pubchem.ncbi.nlm.nih.gov/compound/8569 3/16/2015 dioxybenzone | C14H12O4 - PubChem Page 9 of 18 6 Chemical Vendors Refine/Analyze Download Vendor/Supplier Purchasable Chemical PubChem SID Tractus TC-108103 204417767 AKos Consulting & Solutions AKOS015856203 151995622 Key Organics/BIONET KS-5318 187072804 ZINC ZINC00037293 875750 ChemMol 49415843 126677194 Jamson Pharmachem Technology Jsp001908 93618233 Ambinter ST033388 48470906 KB-105159 172819739 Chembo KB-163860 172827874 MolPort MolPort-001-760-067 88803052 Achemica ACMC-209bn4 162286432 MP Biomedicals 157744 85085460 TCI (Tokyo Chemical Industry) D0586 87567236 ABI Chem AC1L1R9J 104318196 Apexmol AM720 160659128 Bide Pharmatech BD64469 176857676 3B_SCI 3B3-033683 184537622 SBB057333 143431826 TimTec ST033388 124534976 IS Chemical Technology I01-3097 85172910 AJ-08744 223519612 A&J Pharmtech CO., LTD. ZB001030 223455099 Ark Pharm, Inc. AK-57636 163418039 Finetech Industry Limited FT-0609243 164794399 AN PharmaTech AN-23057 223657543 AGN-PC-0BTO6G 195311215 Angene Chemical AGN-PC-0JK8M5 207118895 Acorn PharmaTech Product List ACN-S002306 135916354 Sigma-Aldrich 323578_ALDRICH 24859402 ChemFrog 888-881-575 125339946 http://pubchem.ncbi.nlm.nih.gov/compound/8569 3/16/2015 dioxybenzone | C14H12O4 - PubChem Page 10 of 18 Hangzhou Trylead Chemical Technology TL8000746 49830756 Chembase.cn 75421 162040339 Anward ANW-19358 160786859 Mcule MCULE-2204733956 165442970 Amadis Chemical A806277 131297462 from PubChem [3] http://pubchem.ncbi.nlm.nih.gov http://pubchem.ncbi.nlm.nih.gov/compound/8569 3/16/2015 dioxybenzone | C14H12O4 - PubChem Page 11 of 18 7 Literature 7.1 Depositor Provided PubMed Citations Depositor Provided PubMed Citation Count (7) from PubChem [3] http://pubchem.ncbi.nlm.nih.gov 7.2 NLM Curated PubMed Citations All NLM Curated PubMed Citations from PubChem [3] http://pubchem.ncbi.nlm.nih.gov http://pubchem.ncbi.nlm.nih.gov/compound/8569 3/16/2015 dioxybenzone | C14H12O4 - PubChem Page 12 of 18 8 Patents 8.1 Depositor-Supplied Patent Identifiers Refine/Analyze Download 1 to 10 of 1,527 1 23... 153 Relevance Patent Submitted Granted Composite, mask-forming, photohardenable elements [US4126466] 1978-11-21 THICKENED AQUEOUS SHAMPOO COMPOSITIONS CONTAINING 1978-11-21 ENCAPSULATED CONDITIONING AGENTS [US4126674] Polyurethanes stabilized against ultraviolet light and nitrogen oxide deterioration 1978-12-19 [US4130542] Electric recording process of images using electron sensitive layer containing trivalent cobalt complex and compound having conjugated {90 {0 bond system 1978-12-26 [US4131463] PROCESS FOR PRODUCING AN ULTRAVIOLET LIGHT STABILIZED 1979-03-27 POLYCARBONATE ARTICLE [US4146658] Lithographic printing plate having addition polymerized areas and binder areas 1979-04-03 [US4147549] Degradable synthetic resin compositions [US4156666] 1979-05-29 Polyurethanes stabilized against ultraviolet light and nitrogen oxide deterioration 1979-06-05 [US4157359] Aqueous emulsion polymer nail coating formulations [US4158053] 1979-06-12 Derivatives of aryl ketones and p-dialkyl-aminoarylaldehydes as visible sensitizers of 1979-07-24 photopolymerizable compositions [US4162162] from PubChem [3] http://pubchem.ncbi.nlm.nih.gov http://pubchem.ncbi.nlm.nih.gov/compound/8569 3/16/2015 dioxybenzone | C14H12O4 - PubChem Page 13 of 18 9 Biological Test Results 9.1 BioAssay Results Refine/Analyze Download 1 to 10 of 855 1 23... 86 Relevance Activity Substance BioAssay inactive qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous 26748001 Potency Screening Assay; Stimulation with EGF [AID: 1454] inactive qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous 11112287 Potency Screening Assay; Stimulation with EGF [AID: 1454] inactive qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: 26748001 Potency Potentiation with Lithium [AID: 1457] inactive qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: 11112287 Potency Potentiation with Lithium [AID: 1457] inactive 56463069 qHTS Assay for NPC1 Promoter Activators [AID: 485313] Potency uHTS for identification of Inhibitors of Mdm2/MdmX interaction in luminescent format. inactive 56463069 [AID: 485346] A screen for compounds that modulate the activity of the Staphylococcus aureus inactive 92124088 MgrA protein [AID: 602314] A screen for compounds that modulate the activity of the Staphylococcus aureus inactive 92125682 MgrA protein [AID: 602314] inactive qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of 56463069 Potency Mitochondrial Fusion [AID: 485298] inactive 26748001 qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) [AID: 1452] Potency from PubChem [3] http://pubchem.ncbi.nlm.nih.gov http://pubchem.ncbi.nlm.nih.gov/compound/8569 3/16/2015 dioxybenzone | C14H12O4 - PubChem Page 14 of 18 10 Classification 10.1 Ontologies 10.1.1 MeSH Tree Refine/Analyze Download 1 to 1 of 1 List View Tree View