1,2,3,7,8-pentachlorodibenzo-p-dioxin

Synonyms: "1,2,3,7,8-pentachlorodibenzo-p-dioxin", "1,2,3,7,8-PeCDD", "1,2,3,7,8-penta polychlorinated dibenzo-p-dioxin", "PCDD 54", "1,2,3,7,8-Pentachlorodibenzo(b,e)(1,4)dioxin", "1,2,3,7,8-pentachlorodibenzo[b,e][1,4]dioxin".

Source: 1,2,3,7,8-pentachlorodibenzo-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: 1,2,3,7,8-pentachlorodibenzo-p-dioxin
CAS Number: 40321-76-4
PubChem ID: 38439
InChiKey: FSPZPQQWDODWAU-UHFFFAOYSA-N
Canonical SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl

Structural Properties:

Molecular Formula: C₁₂H₃Cl₅O₂
Molecular Weight: 356.404

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 19

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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.