2-bromo-3,7,8-trichlorodibenzo-p-dioxin

Synonyms: "2-bromo,3,7,8-trichloro-dibenzo-dioxin", "2-bromo-3,7,8-trichlorodibenzo(b,e)(1,4)dioxin", "2-bromo-3,7,8-trichlorodibenzo[b,e][1,4]dioxin".

Source: 2-bromo-3,7,8-trichlorodibenzo-p-dioxin is a mixed bromo/chloro congener of dibenzodioxins, which is produced during the incineration of these chemicals.

Identifiers:

IUPAC Name: 2-bromo-3,7,8-trichlorodibenzo-p-dioxin
CAS Number: 109333-33-7
PubChem ID: 114896
InChiKey: MEDUBLZGNFZMKG-UHFFFAOYSA-N
Canonical SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Br

Structural Properties:

Molecular Formula: C₁₂H₄BrCl₃O₂
Molecular Weight: 366.416

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
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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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Hornung MW, Zabel EW, Peterson RE. 1996. Toxic equivalency factors of polybrominated dibenzo-p-dioxin, dibenzofuran, biphenyl, and polyhalogenated diphenyl ether congeners based on rainbow trout early life stage mortality. Toxicol Appl Pharmacol 140(2):227-234. DOI: 10.1006/taap.1996.0217. URL: https://www.sciencedirect.com/science/article/pii/S0041008X96902173.
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. URL: https://www.sciencedirect.com/science/article/pii/0300483X87900278.
Schulz-Schalge T, Koch E, Schwind KH, Hutzinger O, Neubert D. 1991. Inductive potency of TCDD, TBDD and three 2,3,7,8-mixed-halogenated dioxins in liver microsomes of male rats. Enzyme kinetic considerations. Chemosphere 23(11-12):1925-1931. DOI: 10.1016/0045-6535(91)90040-K. URL: https://www.sciencedirect.com/science/article/pii/004565359190040K.