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.


IUPAC Name: 1,3,7,8-tetrachloro-2-nitrodibenzo-p-dioxin
CAS Number: 50585-46-1
PubChem ID: 149104
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


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

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Toxicological Information

ACToR (Aggregated Computational Toxicology Resource)

CTD (Comparative Toxicogenomics Database)

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.

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