1,2,3,4-tetrachlorodibenzo-p-dioxin

Synonyms: "1,2,3,4-tetrachlorodibenzo-p-dioxin", "1,2,3,4-tetrachlorodibenzodioxin", "1,2,3,4-tetrachlorodibenzo-para-dioxin", "1,2,3,4-TCDD", "1,2,3,4-tetrachlorooxanthrene", "1,2,3,4-tetrachlorodibenzodioxine", "1,2,3,4-tetrachlorodibenzo[b,e][1,4]dioxin", "1,2,3,4-tetrachloro(13c12)oxanthrene".

Source: 1,2,3,4-tetrachlorodibenzo-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: 1,2,3,4-tetrachlorodibenzo-p-dioxin
CAS Number: 30746-58-8
PubChem ID: 35454
InChiKey: DJHHDLMTUOLVHY-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C2C(=C1)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl

Structural Properties:

Molecular Formula: C12H4Cl4O2
Molecular Weight: 321.962

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 18

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Mason G, Farrell K, Keys B, Piskorska-Pliszczynska J, Safe L, Safe S. 1986. Polychlorinated dibenzo-p-dioxins: Quantitative in vitro and in vivo structure-activity relationships. Toxicology 41(1):21-31. DOI: 10.1016/0300-483X(86)90101-0. URL: https://www.sciencedirect.com/science/article/pii/0300483X86901010.

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