1,2,4-trichlorodibenzodioxin

Synonyms: "1,2,4-trichlorodibenzo-p-dioxin", "1,2,4-trichlorodibenzodioxin", "1,2,4-trichlorodibenzo-para-dioxin", "1,2,4-trichlorodibenzo-1,4-dioxin", "1,2,4-Trichloro-dibenzo[1,4]dioxine", "1,2,4-Trichlorodibenzo[b,e][1,4]dioxin".

Source: 1,2,4-trichlorodibenzodioxin 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: 1,2,4-trichlorodibenzo-p-dioxin
CAS Number: 39227-58-2
PubChem ID: 38253
InChiKey: HRVUKLBFRPWXPJ-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C2C(=C1)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl

Structural Properties:

Molecular Formula: C₁₂H₅Cl₃O₂
Molecular Weight: 287.520

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 17

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

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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.