1,2,4-Tribromo-5-(2,4-dibromo-5-methoxyphenoxy)benzene

Synonyms: 5'-MeO-BDE-99, "QQNRXWJZSHXICK-UHFFFAOYSA-N", "2,2',4,4',5-pentabromo-5'-methoxydiphenyl ether", "5'-Methoxy- 2,2',4,4',5-pentabromodiphenyl ether"

Source: 1,2,4-Tribromo-5-(2,4-dibromo-5-methoxyphenoxy)benzene 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: 1,2,4-tribromo-5-(2,4-dibromo-5-methoxyphenoxy)benzene
CAS Number: n/a
PubChem ID: 91745282
InChiKey: QQNRXWJZSHXICK-UHFFFAOYSA-N
Canonical SMILES: COC1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br

Structural Properties:

Molecular Formula: C₁₃H₇Br₅O₂
Molecular Weight: 594,700

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 20

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

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