3-monobromobisphenol A

Synonyms: "monobromobisphenol A", "5-monobromobisphenol A", "2-bromo-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol"

Source: 3-monobromobisphenol A is a metabolite of the flame retardant tetrabromobisphenol A.

Identifiers:

IUPAC Name: 2-bromo-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CAS Number: 06/11/6073
PubChem ID: 656688
InChiKey: VENULINRALIKKV-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C1=CC=C(C=C1)O)C2=CC(=C(C=C2)O)Br

Structural Properties:

Molecular Formula: C₁₅H₁₅BrO₂
Molecular Weight: 307.182

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 2
Number of atoms different from hydrogen: 18

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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

Meerts IATM, Letcher RJ, Hoving S, Marsh G, Bergman Å,, Lemmen JG, van der Burg B, Brouwer A. 2001. In vitro estrogenicity of polybrominated diphenyl ethers, hydroxylated PBDEs, and polybrominated bisphenol A compounds. Environ Health Perspect 109(4):399-407, DOI: 10.2307/3454900.

Samuelsen M, Olsen C, Holme JA, Meussen-Elholm E, Bergmann A, Hongslo JK. 2001. Estrogen-like properties of brominated analogs of bisphenol A in the MCF-7 human breast cancer cell line. Cell Biology Toxicology 17(3):139-151.