1,3,7,8-tetrachlorodibenzo-p-dioxin

Synonyms: "2-nitro-1,3,7,8-tetrachlorodibenzo-p-dioxin", "1,3,7,8-tetrachloro-2-nitrodibenzo-p-dioxin"

Source: 1,3,7,8-tetrachloro-2-nitrodibenzo-p-dioxin is a polychlorinated dibenzodioxin (PCDDs). PCDDs occur as by-products in the manufacture of some organochlorines, in the incineration of chlorine-containing substances such as PVC (polyvinyl chloride), in the chlorine bleaching of paper, and from natural sources such as volcanoes and forest fires.

Identifiers:

IUPAC Name: 1,3,7,8-tetrachloro-2-nitrodibenzo-p-dioxin
CAS Number: 50585-46-1
PubChem ID: 149104
InChiKey: YCAPHOOJTVTGBO-UHFFFAOYSA-N
Canonical SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)[N+](=O)[O-])Cl

Structural Properties:

Molecular Formula: C₁₂H₃Cl₄NO₄
Molecular Weight: 366.969

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 21

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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

Harper N, Wang X, Liu H, Safe S. 1994. Inhibition of estrogen-induced progesterone receptor in MCF-7 human breast cancer cells by aryl hydrocarbon (Ah) receptor agonists. Molecular & Cellular Endocrinology 104(1):47-55.