1,2,3,6,7,8-hexachlorodibenzofuran

Synonyms: "1,2,3,6,7,8-HxCDF", "PCDF 121", "1,2,3,6,7,8-hexa polychlorinated dibenzofuran", "1,2,3,6,7,8-hexachloro-dibenzofuran".

Source: 1,2,3,6,7,8-hexachlorodibenzofuran is one of the polychlorinated dibenzofurans (PCDFs), which are ubiquitous environmental contaminants, usually formed as byproducts of the production and use of polychlorinated biphenyls (PCBs).

Identifiers:

IUPAC Name: 1,2,3,6,7,8-hexachlorodibenzofuran
CAS Number: 57117-44-9
PubChem ID: 42140
InChiKey: JEYJJJXOFWNEHN-UHFFFAOYSA-N
Canonical SMILES: C1=C2C3=C(C(=C(C=C3OC2=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl

Structural Properties:

Molecular Formula: C12H2Cl6O
Molecular Weight: 374.847

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 1
Number of atoms different from hydrogen: 19

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Evidence Supporting This Chemical as an Endocrine Disruptor
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Bandiera S, Sawyer T, Romkes M, Zmudzka B, Safe L, Mason G, Keys B, Safe S. 1984. Polychlorinated dibenzofurans (PCDFs): effects of structure on binding to the 2,3,7,8-TCDD cytosolic receptor protein, AHH induction and toxicity. Toxicology 32(2):131-144. DOI: 10.1016/0300-483X(84)90132-X. URL: http://www.sciencedirect.com/science/article/pii/0300483X8490132X.
Mason G, Sawyer T, Keys B, Bandiera S, Romkes M, Piskorska-Pliszczynska J, Zmudzka B, Safe S. 1985. Polychlorinated dibenzofurans (PCDFs): correlation between in vivo and in vitro structure-activity relationships. Toxicology 37(1-2):1-12. DOI: 10.1016/0300-483X(85)90108-8. URL: https://www.sciencedirect.com/science/article/pii/0300483X85901088.

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