4-hydroxybenzophenone

Synonyms: "p-benzoylphenol", "4-benzoylphenol", "p-hydroxybenzophenone", "(4-hydroxyphenyl)phenylmethanone"

Source: 4-hydroxybenzophenone is an important metabolite of benzophenone, which is widely used in organic chemistry.

Identifiers:

IUPAC Name: (4-hydroxyphenyl)-phenylmethanone
CAS Number: 1137-42-4
PubChem ID: 14347
InChiKey: NPFYZDNDJHZQKY-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O

Structural Properties:

Molecular Formula: C₁₃H₁₀O₂
Molecular Weight: 198.217

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 2
Number of atoms different from hydrogen: 15

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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

Akahori Y, Nakai M, Yamasaki K, Takatsuki M, Shimohigashi Y, Ohtaki M. 2008. Relationship between the results of in vitro receptor binding assay to human estrogen receptor alpha and in vivo uterotrophic assay: Comparative study with 65 selected chemicals. Toxicol in Vitro 22(1):225-231.

Schultz TW, Seward JR, Sinks GD. 2000. Estrogenicity of benzophenones evaluated with a recombinant yeast assay: comparison of experimental and rules-based predicted activity. Environ Toxicol Chem 19(2):301-304.

Schultz TW, Sinks GD, Cronin MTD. 2000. Effect of substituent size and dimensionality on potency of phenolic xenoestrogens evaluated with a recombinant yeast assay. Environ Toxicol Chem 19(11):2637-2642.