2,2',3,4,4'-pentabromodiphenyl ether

Synonyms: "1,2,3-tribromo-4-(2,4-dibromophenoxy)benzene", "2,2',3,4',4-PentaBDE", "PBDE-85", "PBDE 85"

Source: 2,2',3,4,4'-pentabromodiphenyl ether is a PBDE (Polybrominated diphenyl ether) congener. PBDEs are flame-retardant man-made chemicals found in plastics used in a variety of consumer products to make them difficult to burn.

Identifiers:

IUPAC Name: 1,2,3-tribromo-4-(2,4-dibromophenoxy)benzene
CAS Number: 182346-21-0
PubChem ID: 177368
InChiKey: DMLQSUZPTTUUDP-UHFFFAOYSA-N
Canonical SMILES: C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C=C2)Br)Br)Br

Structural Properties:

Molecular Formula: C₁₂H₅Br₅O
Molecular Weight: 564.688

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 1
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 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.