Compound: oxybenzone
SMILES: O=C(c1c(O)cc(OC)cc1)c2ccccc2
InChIKey: DXGLGDHPHMLXJC-UHFFFAOYSA-N
Synonyms: oxybenzone, 131-57-7, 2-HYDROXY-4-METHOXYBENZOPHENONE, Benzophenone-3, 2-Benzoyl-5-methoxyphenol, Advastab 45, Oxybenzon, Anuvex, 4-Methoxy-2-hydroxybenzophenone, Methanone, (2-hydroxy-4-methoxyphenyl)phenyl-, Ongrostab HMB, Oxibenzona, Usaf cy-9, Spectra-sorb UV 9, Escalol 567, Chimassorb 90, Oxybenzonum, Uvinul 9, Syntase 62, Uvistat 24, Cyasorb UV 9, Sunscreen UV-15, Uvinul M40, NSC-7778, Oxibenzonum, (2-Hydroxy-4-methoxyphenyl)phenylmethanone, (2-hydroxy-4-methoxyphenyl)-phenylmethanone, Cyasorb UV 9 Light Absorber, Benzophenone, 2-hydroxy-4-methoxy-, Tinosorb b 3, NCI-C60957, Uvinul 40, Viosorb 110, 95OOS7VE0Y, DTXSID3022405, CHEBI:34283, NSC7778, DTXCID002405, Bebak Baby Sun, RefChem:6089, 2-Hydroxy-4-methoxybenzophenone,(2-Hydroxy-4-methoxyphenyl)phenylmethanone, 205-031-5, 2-hydroxy-4-methoxybenzone, Eusolex-4360, HMBP cpd, (2-hydroxy-4-methoxyphenyl)(phenyl)methanone, Benzophenone 3, Eusolex 4360, Oxybenzonum [INN-Latin], Oxibenzona [INN-Spanish], UF 3, UV 9, 2-hydroxy-4-methoxy benzophenone, Uvinul M 40, (2-hydroxy-4-methoxy-phenyl)-phenyl-methanone, MFCD00008387, MOB, CHEMBL1625, 2-hydroxy-4-methoxy-benzophenone, NCGC00016394-07, CAS-131-57-7, (2-hydroxy-4-methoxyphenyl)(phenyl) methanone, 2-hydroxy-4-methoxyphenyl phenyl ketone, SMR000035344, CCRIS 1078, HSDB 4503, SR-01000610567, NSC 7778, EINECS 205-031-5, UNII-95OOS7VE0Y, BRN 1913145, Oxybenzone [USAN:USP:INN], AI3-23644, Neo heliopan BB, Solaquin (Salt/Mix), Oxybenzone (Standard), Spectrum_001049, DuraScreen (Salt/Mix), OXYBENZONE [MI], KAHSCREEN BZ-3, OXYBENZONE [INN], Prestwick0_000887, Prestwick1_000887, Prestwick2_000887, Prestwick3_000887, Spectrum2_001008, Spectrum3_000538, Spectrum4_000463, Spectrum5_001337, OXYBENZONE [HSDB], OXYBENZONE [USAN], OXYBENZONE [VANDF], PreSun 15 (Salt/Mix), Epitope ID:131795, WLN: 1OR CQ DVR, EC 205-031-5, OXYBENZONE [MART.], OXYBENZONE [USP-RS], OXYBENZONE [WHO-DD], Oprea1_174131, SCHEMBL15551, BSPBio_000674, BSPBio_002155, KBioGR_000906, KBioSS_001529, MLS000039797, MLS001055487, BIDD:ER0353, DivK1c_000184, SPECTRUM1500451, SPBio_001135, SPBio_002893, Oxybenzone, analytical standard, BPBio1_000742, orb1310553, orb3139977, SCHEMBL9120941, BENZOPHENONE-3 [VANDF], OXYBENZONE [ORANGE BOOK], SCHEMBL27728505, SCHEMBL29355332, HMS500J06, HY-A0067R, KBio1_000184, KBio2_001529, KBio2_004097, KBio2_006665, KBio3_001655, MSK3410, NINDS_000184, HMS1570B16, HMS1920D16, HMS2091L16, HMS2097B16, HMS2424P09, HMS3714B16, HMS5083I16, OXYBENZONE [USP MONOGRAPH], Pharmakon1600-01500451, ALBB-021277, HY-A0067, Tox21_110418, Tox21_201985, Tox21_302852, BBL003220, BDBM50253134, CCG-40226, component of Presun 23 (Salt/Mix), component of Presun 29 (Salt/Mix), component of Presun 30 (Salt/Mix), EBC-03702, NSC757260, s4691, SBB056669, STK057962, AKOS000120532, Tox21_110418_1, 2-Hydroxy-4-methoxybenzophenone, 98%, CS-3186, DB01428, NSC-757260, 2-Hydroxy-4-Methoxybenzophenone(UV-9), IDI1_000184, NCGC00016394-01, NCGC00016394-02, NCGC00016394-03, NCGC00016394-04, NCGC00016394-05, NCGC00016394-06, NCGC00016394-08, NCGC00016394-10, NCGC00065306-03, NCGC00065306-04, NCGC00065306-05, NCGC00065306-06, NCGC00256323-01, NCGC00259534-01, AC-11987, AS-13616, DA-56517, SHADE UVAGUARD COMPONENT OXYBENZONE, ST029243, SBI-0051470.P003, DB-289735, AB00052063, H0266, NS00000222, EN300-21523, D05309, F81513, AB00052063_13, AE-848/01549044, F236845, Q518114, SR-01000610567-2, SR-01000610567-4, BRD-K59037100-001-05-5, BRD-K59037100-001-09-7, BRD-K59037100-001-14-7, component of Caraloe snow & sun lip balm (Salt/Mix), Z104500700, 2-Hydroxy-4-methoxybenzophenone 10 microg/mL in Cyclohexane, Oxybenzone, United States Pharmacopeia (USP) Reference Standard, 2-Hydroxy-4-methoxybenzophenone, certified reference material, TraceCERT(R), Oxybenzone, Pharmaceutical Secondary Standard; Certified Reference Material, Oxybenzone;2-Benzoyl-5-methoxyphenol; 4-Methoxy-2-hydroxybenzophenone; HMB, InChI=1/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H
Theoretical properties:
molecular_formula: C14H12O3
molecular_weight: 228.24 g/mol
exact_mass: 228.078644241 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 17
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless crystals
color: Colorless crystals
odor: Weak odor
boiling_point: 302 to 320 °F at 5 mmHg (NTP, 1992)
melting_point: 151 °F (NTP, 1992)
density: 1.32 at 25 °C
solubility: less than 1 mg/mL at 68 °F (NTP, 1992)
flash_point: 100 °C (212 °F) - closed cup
vapor_pressure: 0.00000142 [mmHg]
Descriptions:
pubchem: Oxybenzone is a hydroxybenzophenone that is benzophenone which is substituted at the 2- and 4-positions of one of the benzene rings by hydroxy and methoxy groups respectively. It has a role as a xenobiotic, a dermatologic drug, a protective agent, an ultraviolet filter and an environmental contaminant. It is a hydroxybenzophenone and a monomethoxybenzene.
chebi: A hydroxybenzophenone that is benzophenone which is substituted at the 2- and 4-positions of one of the benzene rings by hydroxy and methoxy groups respectively.
chembl: OXYBENZONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Oxybenzone or benzophenone-3 or BP-3 (trade names Milestab 9, Eusolex 4360, Escalol 567, KAHSCREEN BZ-3) is an organic compound belonging to the class of aromatic ketones known as benzophenones. It takes the form of pale-yellow crystals that are readily soluble in most organic solvents. It is widely used in sunscreen formulations, plastics, toys, furniture finishes, and other products to limit UV degradation. In nature, it can be found in various flowering plants (angiosperms). The compound was first synthesised in Germany by chemists König and Kostanecki in 1906.
The use of oxybenzone as sunscreen ingredient is currently under scrutiny by the scientific community due to controversies about the molecule's environmental impact and safety profile (see section below). As a result, sunscreens containing oxybenzone have been banned from sale in Hawaii, Palau, and Thailand.