3,3',4,4',5,5'-hexabromodiphenyl ether

Synonyms: "PBDE 169", "BDE-169".

Source: 3,3',4,4',5,5'-hexabromodiphenyl ether is a PBDE (Polybrominated diphenyl ethers) 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-5-(3,4,5-tribromophenoxy)benzene
CAS Number: 446255-18-1
PubChem ID: 86208471
InChiKey: JKFBMDHBJYKFKL-UHFFFAOYSA-N
Canonical SMILES: C1=C(C=C(C(=C1Br)Br)Br)OC2=CC(=C(C(=C2)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

Downloads

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

Search Similar molecules

Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Hamers T, Kamstra JH, Sonneveld E, Murk AJ, Kester MH, Andersson PL, Legler J, Brouwer A. 2006. In vitro profiling of the endocrine-disrupting potency of brominated flame retardants. Toxicol Sci 92(1):157-173. DOI: 10.1093/toxsci/kfj187. URL: https://academic.oup.com/toxsci/article/92/1/157/1642946.