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.


IUPAC Name: 2-bromo-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CAS Number: 6073-11-6
PubChem ID: 656688
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


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

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Toxicological Information

ACToR (Aggregated Computational Toxicology Resource)

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.

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