Cyasorb UV 24

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 24Molecular Formula: C H O

Molecular Weight: 244.24268 g/mol

InChI Key: MEZZCSHVIGVWFI-UHFFFAOYSA-N

FDA UNII: B762XZ551X

14 12 4

Page 1 of 18dioxybenzone | C14H12O4 - PubChem

3/16/2015http://pubchem.ncbi.nlm.nih.gov/compound/8569

Contents1 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



from PubChem [3] http://pubchem.ncbi.nlm.nih.gov

1 2D Structure

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2 3D Conformer

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3 Identification

3.1 Computed Descriptors

from PubChem [3] http://pubchem.ncbi.nlm.nih.gov (2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone

3.1.1 IUPAC Name

from PubChem [3] http://pubchem.ncbi.nlm.nih.gov 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

3.1.2 InChI

from PubChem [3] http://pubchem.ncbi.nlm.nih.gov MEZZCSHVIGVWFI-UHFFFAOYSA-N

3.1.3 InChI Key

from PubChem [3] http://pubchem.ncbi.nlm.nih.gov COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O

3.1.4 Canonical SMILES

3.2 Other Identifiers

from FDA/SPL Indexing data [2]http://www.fda.gov/ForIndustry/DataStandards/StructuredProductLabeling/ucm377913.htm

B762XZ551X 3.2.1 UNII

from Wiki [1] http://en.wikipedia.org/wiki/Dioxybenzone Dioxybenzone

3.2.2 Wikipedia

3.3 Synonyms

from MeSH [4] http://www.ncbi.nlm.nih.gov/mesh/67004839 1. dioxybenzone

3.3.1 MeSH Synonyms

1 di b 11 C b UV 24 Li ht Ab b

3.3.2 Depositor-Supplied Synonyms




2. 2,2'-DIHYDROXY-4-METHOXYBENZOPHENONE3. 131-53-34. Dioxybenzon5. Advastab 476. Cyasorb UV 247. Spectra-sorb UV 248. Benzophenone-89. Methanone, (2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)-

10. Dioxibenzonum

12. UF 213. UV 2414. (2-Hydroxy-4-methoxyphenyl)(2-hydroxyp15. Dioxybenzonum [INN-Latin]16. Dioxibenzona [INN-Spanish]17. Benzophenone, 2,2'-dihydroxy-4-methox18. UNII-B762XZ551X19. CCRIS 623120. NSC56769

from PubChem [3] http://pubchem.ncbi.nlm.nih.gov 2005-03-26

3.4 Create Date



4 Chemical and Physical Properties


Molecular Weight 244.24268 g/mol

Molecular Formula C H O

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

4.1 Computed Properties

14 12 4



5 Related Records


Medications (1) Literature (191) 3D Structure (20) Bioactivities (1343) Patents (2213)

5.1 Related Compounds with Annotation

oxybenzone





Same Parent, Exact (2)

Mixtures, Components, and Neutralized Forms (15)

Similar Compounds (6898)

Similar Conformers (2937)

5.2 Related Compounds




All (134)

Same (108)

Mixture (26)

5.3 Related Substances




PubMed (7)

Taxonomy (2)

Gene (3)

5.4 Entrez Crosslinks

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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

ChemboKB-105159 172819739

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

TimTecSBB057333 143431826

ST033388 124534976

IS Chemical Technology I01-3097 85172910

A&J Pharmtech CO., LTD.AJ-08744 223519612

ZB001030 223455099

Ark Pharm, Inc. AK-57636 163418039

Finetech Industry Limited FT-0609243 164794399

AN PharmaTech AN-23057 223657543

Angene ChemicalAGN-PC-0BTO6G 195311215

AGN-PC-0JK8M5 207118895

Acorn PharmaTech Product List ACN-S002306 135916354

Sigma-Aldrich 323578_ALDRICH 24859402

ChemFrog 888-881-575 125339946

6 Chemical Vendors

Refine/Analyze Download




Hangzhou Trylead Chemical Technology TL8000746 49830756

Chembase.cn 75421 162040339

Anward ANW-19358 160786859

Mcule MCULE-2204733956 165442970

Amadis Chemical A806277 131297462



7 Literature

from PubChem [3] http://pubchem.ncbi.nlm.nih.gov Depositor Provided PubMed Citation Count (7)

7.1 Depositor Provided PubMed Citations

All NLM Curated PubMed Citations from PubChem [3] http://pubchem.ncbi.nlm.nih.gov

7.2 NLM Curated PubMed Citations



8 Patents

1 to 10 of 1,527 1 2 3 ... 153


Patent Submitted Granted

Composite, mask-forming, photohardenable elements [US4126466] 1978-11-21

THICKENED AQUEOUS SHAMPOO COMPOSITIONS CONTAINING ENCAPSULATED CONDITIONING AGENTS [US4126674] 1978-11-21

Polyurethanes stabilized against ultraviolet light and nitrogen oxide deterioration [US4130542] 1978-12-19

Electric recording process of images using electron sensitive layer containing trivalent cobalt complex and compound having conjugated {90 {0 bond system [US4131463]

1978-12-26

PROCESS FOR PRODUCING AN ULTRAVIOLET LIGHT STABILIZED POLYCARBONATE ARTICLE [US4146658] 1979-03-27

Lithographic printing plate having addition polymerized areas and binder areas [US4147549] 1979-04-03

Degradable synthetic resin compositions [US4156666] 1979-05-29

Polyurethanes stabilized against ultraviolet light and nitrogen oxide deterioration [US4157359] 1979-06-05

Aqueous emulsion polymer nail coating formulations [US4158053] 1979-06-12

Derivatives of aryl ketones and p-dialkyl-aminoarylaldehydes as visible sensitizers of photopolymerizable compositions [US4162162] 1979-07-24

8.1 Depositor-Supplied Patent Identifiers

Relevance




9 Biological Test Results

1 to 10 of 855 1 2 3 ... 86


Activity Substance BioAssay

inactivePotency 26748001

qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF [AID: 1454]


qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF [AID: 1454]


qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium [AID: 1457]


qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium [AID: 1457]

inactivePotency 56463069 qHTS Assay for NPC1 Promoter Activators [AID: 485313]

inactive 56463069 uHTS for identification of Inhibitors of Mdm2/MdmX interaction in luminescent format. [AID: 485346]

inactive 92124088 A screen for compounds that modulate the activity of the Staphylococcus aureus MgrA protein [AID: 602314]

inactive 92125682 A screen for compounds that modulate the activity of the Staphylococcus aureus MgrA protein [AID: 602314]


qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion [AID: 485298]

inactivePotency 26748001 qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) [AID: 1452]

9.1 BioAssay Results

Relevance




10 Classification

10.1 Ontologies

1 to 1 of 1 List View Tree View

from MeSH [5] http://www.nlm.nih.gov/mesh/meshhome.html

10.1.1 MeSH Tree

dioxybenzone


from ChEBI [6] http://www.ebi.ac.uk/chebi/userManualForward.do#ChEBI%20Ontology

10.1.2 ChEBI Ontology

2,2'-Dihydroxy-4-methoxybenzophenone

1 to 10 of 13 1 2 List View Tree View

10.1.3 Gene Ontology: Biological Process

hypoxia-inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) [Homo sapiens]

AR protein [Homo sapiens]

troponin C, slow skeletal and cardiac muscles [Homo sapiens]

troponin I, cardiac muscle [Homo sapiens]

troponin T, cardiac muscle isoform 3 [Homo sapiens]

15-hydroxyprostaglandin dehydrogenase [NAD(+)] isoform 1 [Homo sapiens]






from Gene Ontology [7] http://amigo.geneontology.org/amigo/term/GO:0008150

cytochrome P450 3A4 isoform 1 [Homo sapiens]

cytochrome P450 1A2 [Homo sapiens]

cytochrome P450 2C19 precursor [Homo sapiens]




10.1.4 Gene Ontology: Cellular Component

aryl hydrocarbon receptor [Homo sapiens]





1 to 10 of 13 1 2 List View Tree View

10.1.5 Gene Ontology: Molecular Function

AR protein [Homo sapiens]

cytochrome P450 1A2 [Homo sapiens]



cytochrome P450 3A4 isoform 1 [Homo sapiens]










hypoxia-inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) [Homo sapiens]

1 to 10 of 1,663 1 2 3 ... 167 List View Tree View

from WIPO [10] http://www.wipo.int/classifications/ipc/

10.1.6 WIPO IPC

A61P17/00 - Drugs for dermatological disorders

A61P17/02 - for treating wounds, ulcers, burns, scars, keloids, or the like

A61P17/04 - Antipruritics

A61P17/06 - Antipsoriatics

A61P17/10 - Anti-acne agents

A61P17/12 - Keratolytics, e.g. wart or anti-corn preparations

A61P17/16 - Emollients or protectives, e.g. against radiation

A61P23/02 - Local anaesthetics

A61P25/04 - Centrally acting analgesics, e.g. opioids

A61P25/06 - Antimigraine agents

10.2 Substance Categorization Classification


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Bioassay Screening Results (7)

Biological Properties (38)

Chemical Reactions (4)

Database Vendor (2)

Journal Publishers (2)

Metabolic Pathways (3)

NIH Molecular Libraries (8)

NIH Substance Repository (1)

Patents (5)

Physical Properties (5)

Substance Vendors (35)

Theoretical Properties (4)

Toxicology (6)



1. Wiki 536 http://en.wikipedia.org/wiki/Dioxybenzone 2. FDA/SPL Indexing data B762XZ551X

http://www.fda.gov/ForIndustry/DataStandards/StructuredProductLabeling/ucm377913.htm 3. PubChem http://pubchem.ncbi.nlm.nih.gov

Data deposited in or computed by PubChem4. dioxybenzone from MeSH 67004839 http://www.ncbi.nlm.nih.gov/mesh/67004839 5. MeSH Tree from MeSH DescTree http://www.nlm.nih.gov/mesh/meshhome.html

MeSH (Medical Subject Headings) is the NLM controlled vocabulary thesaurus used for indexing articles for PubMed.

6. ChEBI Ontology from ChEBI OBO http://www.ebi.ac.uk/chebi/userManualForward.do#ChEBI%20Ontology The ChEBI Ontology is a structured classification of the entities contained within ChEBI.

7. biological process from Gene Ontology GO_ROOT_486550http://amigo.geneontology.org/amigo/term/GO:0008150 The Gene Ontology (GO) http://www.geneontology.org/ project provides a controlled vocabulary of terms for describing the functions of gene products, and is divided into three domains. Each term in the biological processes domain, shown here, represents recognized series of events, or a collection of molecular events with a defined beginning and end. Mutant phenotypes often reflect disruptions in biological processes. The terms below apply to the gene/protein target(s) tested by the BioAssay.

8. cellular component from Gene Ontology GO_ROOT_486551http://amigo.geneontology.org/amigo/term/GO:0005575 The Gene Ontology (GO) http://www.geneontology.org/ project provides a controlled vocabulary of terms for describing the functions of gene products, and is divided into three domains. The cellular components domain, shown here, describes locations, at the levels of subcellular structures and macromolecular complexes. An example of a cellular component is the nuclear inner membrane, with the synonym inner envelope. Generally, a gene product is located in or is a subcomponent of a particular cellular component. The terms below apply to the gene/protein target(s) tested by the BioAssay.

9. molecular function from Gene Ontology GO_ROOT_486552http://amigo.geneontology.org/amigo/term/GO:0003674 The Gene Ontology (GO) http://www.geneontology.org/ project provides a controlled vocabulary of terms for describing the functions of gene products, and is divided into three domains. Each term in the molecular functions domain, shown here, represent a protein's jobs or abilities. These may include transporting things around, binding to things, holding things together and changing one thing into another. This is different from the biological processes the gene product is involved in, which involve more than one activity. The terms below apply to the gene/protein target(s) tested by the BioAssay.

10. International Patent Classification 2015 from WIPO IPC http://www.wipo.int/classifications/ipc/ The World Intellectual Property Organization (WIPO) International Patent Classification (IPC) provides for a hierarchical system of language independent symbols for the classification of patents and utility models according to the different areas of technology to which they pertain.

11 Information Sources



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Cyasorb UV 24