1,3,7,9-tetrabromodibenzo-p-dioxin

Synonyms: "1,3,7,9-tetrabromooxanthrene", "1,3,7,9-tetrabromo-dibenzo[1,4]dioxine"

Source: 1,3,7,9-tetrabromodibenzo-p-dioxin is a brominated dibenzo-p-dioxin (PBDDs). PBDDs occur as trace (ppb) contaminants in brominated flame retardants and are produced during combustion of these chemicals, for example in municipal waste incineration and internal combustion engines.

Identifiers:

IUPAC Name: 1,3,7,9-tetrabromodibenzo-p-dioxin
CAS Number: 109333-30-4
PubChem ID: 86291
InChiKey: XQDUOAUBGVDINZ-UHFFFAOYSA-N
Canonical SMILES: C1=C(C=C2C(=C1Br)OC3=C(C=C(C=C3O2)Br)Br)Br

Structural Properties:

Molecular Formula: C₁₂H₄Br₄O₂
Molecular Weight: 499.775

Pharmacophore Features:

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

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

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Mason G, Zacharewski T, Denomme MA, Safe L, Safe S. 1987. Polybrominated dibenzo-p-dioxins and related compounds: Quantitative in vivo and in vitro structure-activity relationships. Toxicology 44(3):245-255, DOI: 10.1016/0300-483X(87)90027-8.