sulisobenzone

Synonyms: "5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid", "2-hydroxy-4-methoxybenzophenone-5-sulfonic acid", "2-hydroxy-4-methoxy-5-sulfobenzophenone", "sungard", "benzophenone 4", "Uval", "Sulisobenzona", "Sulisobenzonum", "Uvinul", "Seesorb 101S", "Syntase 230", "Uvinul MS 40", "sulisobenzone", "benzophenone-4", "MS 40".

Source: Sulisobenzone is widely employed in sunscreens and other personal care products.

Identifiers:

IUPAC Name: 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CAS Number: 4065-45-6
PubChem ID: 19988
InChiKey: CXVGEDCSTKKODG-UHFFFAOYSA-N
Canonical SMILES: COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O

Structural Properties:

Molecular Formula: C₁₄H₁₂O₆S
Molecular Weight: 308.304

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 6
Number of atoms different from hydrogen: 21

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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Kunz PY, Fent K. 2006. Multiple hormonal activities of UV filters and comparison of in vivo and in vitro estrogenic activity of ethyl-4-aminobenzoate in fish. Aquat Toxicol 79(4):305-324. DOI: 10.1016/j.aquatox.2006.06.016. URL: https://www.sciencedirect.com/science/article/pii/S0166445X06002700Kunz PY, Galicia HF, Fent K. 2006. Comparison of in vitro and in vivo estrogenic activity of UV filters in fish. Toxicol Sci 90(2):349-361 DOI: 10.1093/toxsci/kfj082. URL: https://academic.oup.com/toxsci/article/90/2/349/1658390.