General Information of Drug (ID: DMMZYX6)

Drug Name
OXYBENZONE
Synonyms
oxybenzone; 131-57-7; 2-HYDROXY-4-METHOXYBENZOPHENONE; Benzophenone-3; Oxybenzon; 4-Methoxy-2-hydroxybenzophenone; 2-Benzoyl-5-methoxyphenol; (2-hydroxy-4-methoxyphenyl)(phenyl)methanone; Oxybenzonum; Oxibenzona; Anuvex; Methanone, (2-hydroxy-4-methoxyphenyl)phenyl-; Chimassorb 90; Uvinul 9; Advastab 45; Sunscreen UV-15; Syntase 62; Uvistat 24; Cyasorb UV 9; Usaf cy-9; Spectra-sorb UV 9; Escalol 567; Ongrostab HMB; Oxybenzonum [INN-Latin]; Uvinul M40; Oxibenzonum; Oxibenzona [INN-Spanish]; HMBP; Cyasorb UV 9 Light Absorber
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 228.24
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H12O3
IUPAC Name
(2-hydroxy-4-methoxyphenyl)-phenylmethanone
Canonical SMILES
COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
InChIKey
DXGLGDHPHMLXJC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4632
ChEBI ID
CHEBI:34283
CAS Number
131-57-7
DrugBank ID
DB01428
TTD ID
D02CWR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hormone sensitive lipase (LIPE) TTLUQ8E LIPS_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMGCR) OTRT3F3U HMDH_HUMAN Gene/Protein Processing [2]
Adenomatous polyposis coli protein (APC) OTKV0TIK APC_HUMAN Gene/Protein Processing [3]
Amphiregulin (AREG) OTJFOR67 AREG_HUMAN Gene/Protein Processing [4]
Autophagy-related protein 2 homolog B (ATG2B) OT7FGFJ1 ATG2B_HUMAN Gene/Protein Processing [3]
Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN OT81JS6K WRN_HUMAN Gene/Protein Processing [3]
Breast cancer type 1 susceptibility protein (BRCA1) OT5BN6VH BRCA1_HUMAN Gene/Protein Processing [3]
cAMP-dependent protein kinase catalytic subunit beta (PRKACB) OT6RMDCE KAPCB_HUMAN Gene/Protein Processing [3]
Cell cycle checkpoint protein RAD17 (RAD17) OT1I93DT RAD17_HUMAN Gene/Protein Processing [3]
Cohesin subunit SA-1 (STAG1) OT564IX4 STAG1_HUMAN Gene/Protein Processing [3]
Cyclic AMP-dependent transcription factor ATF-2 (ATF2) OTNIZPEA ATF2_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Combining ligand-based pharmacophore modeling, quantitative structure-activity relationship analysis and in silico screening for the discovery of n... J Med Chem. 2008 Oct 23;51(20):6478-94.
2 Benzophenone-3 and benzophenone-8 exhibit obesogenic activity via peroxisome proliferator-activated receptor pathway. Toxicol In Vitro. 2020 Sep;67:104886. doi: 10.1016/j.tiv.2020.104886. Epub 2020 May 11.
3 Chromatin modifiers: A new class of pollutants with potential epigenetic effects revealed by in vitro assays and transcriptomic analyses. Toxicology. 2023 Jan 15;484:153413. doi: 10.1016/j.tox.2022.153413. Epub 2022 Dec 26.
4 Effects of Benzophenone-3 and Propylparaben on Estrogen Receptor-Dependent R-Loops and DNA Damage in Breast Epithelial Cells and Mice. Environ Health Perspect. 2020 Jan;128(1):17002. doi: 10.1289/EHP5221. Epub 2020 Jan 15.