3-(2,4-Dibromophenoxy)-4,6-dibromoanisole

Synonyms: 5-MeO-BDE-47, "5-Methoxy-2,2',4,4'-tetrabromodiphenyl ether", "2,2',4,4'-tetrabromo-5-methoxydiphenyl ether"

Source: 3-(2,4-Dibromophenoxy)-4,6-dibromoanisole is one of the methoxylated PBDEs. Their origin is under discussion, and two major sources have been sugested: as natural products formed in marine ecosystems and as a result of the biotransformation of PBDEs.

Identifiers:

IUPAC Name: 1,5-dibromo-2-(2,4-dibromophenoxy)-4-methoxybenzene
CAS Number: n/a
PubChem ID: 11763011
InChiKey: BAOPIVBNOKKNJQ-UHFFFAOYSA-N
Canonical SMILES: COC1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br

Structural Properties:

Molecular Formula: C₁₃H₈Br₄O₂
Molecular Weight: 515,799

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 19

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

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