Oxybenzone
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CAS Number 131-57-7
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Catalog Number io-51712
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Classification Ethers
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Molecular Weight 228.2400
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SMILES COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
| Size | QTY | Notes | |
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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 dermatologic drug, a protective agent, an ultraviolet filter, a xenobiotic and an environmental contaminant. It is a hydroxybenzophenone and a monomethoxybenzene.
| 1 | oxybenzone |
| 2 | 2-HYDROXY-4-METHOXYBENZOPHENONE |
| 3 | Benzophenone-3 |
| 4 | 2-Benzoyl-5-methoxyphenol |
| 5 | Advastab 45 |
| Molecular Formula | C14H12O3 |
|---|---|
| Canonical SMILES | COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O |
| Isomeric SMILES | COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O |
| Molecular Weight | 228.2400 |
| InChIKey | DXGLGDHPHMLXJC-UHFFFAOYSA-N |
| 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 |
| XLogP | 3.6000 |
| ExactMass | 228.0786 |
| MonoisotopicMass | 228.0786 |
| TPSA | 46.5000 |
| Complexity | 258.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 3 |
| RotatableBondCount | 3 |
| HeavyAtomCount | 17 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 93149 |
| PatentFamilyCount | 34291 |
| LiteratureCount | 1424 |
