pentabromo(4-bromophenoxy)benzene

Synonyms: "2,3,4,4',5,6-hexabromodiphenyl ether", "BDE-166".

Source: pentabromo(4-bromophenoxy)benzene belongs to polybrominated diphenyl ethers (PBDEs), which are a class of recalcitrant and bioaccumulative halogenated compounds that have emerged as a major environmental pollutant. PBDEs are used as a flame-retardant and are found in consumer goods such as electrical equipment, construction materials, coatings, textiles and polyurethane foam (furniture padding).

Identifiers:

IUPAC Name: 1,2,3,4,5-pentabromo-6-(4-bromophenoxy)benzene
CAS Number: 189084-58-0
PubChem ID: 21604829
InChiKey: KVYODBMKQYVNEK-UHFFFAOYSA-N
Canonical SMILES: C1=CC(=CC=C1OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br

Structural Properties:

Molecular Formula: C₁₂H₄Br₆O
Molecular Weight: 643.587

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 1
Number of atoms different from hydrogen: 19

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3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
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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 a?, 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 . URL: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC1240281/.