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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3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

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.