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: 564.69

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 1
Number of atoms different from hydrogen: 18

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Evidence Supporting This Chemical as an Emerging Contaminant

Hoenickea, R.,Orosa, D., Orama, J., Taberskib, K. (2007). Adapting an ambient monitoring program to the challenge of managing emerging pollutants in the San Francisco Estuary. Environmental Research 105, 132?144.

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2D-structure

3D-structure