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

Downloads

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

Search Similar molecules

Similarity from: % to %

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 , 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.

External Links

Keywords


2D-structure

3D-structure

Jmol viewer