2,3,4,7,8-pentachlorodibenzofuran

Synonyms: "4-PeCDF","2,3,4,7,8-pentapolychlorinated dibenzofuran", "2,3,4,7,8-pentachlorodibenzo[b,d]furan", "2,3,4,7,8-PeCDF", "PCDF 114".

Source: 2,3,4,7,8-pentachlorodibenzofuran 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: 2,3,4,7,8-pentachlorodibenzofuran
CAS Number: 57117-31-4
PubChem ID: 42128
InChiKey: OGBQILNBLMPPDP-UHFFFAOYSA-N
Canonical SMILES: C1=C2C3=CC(=C(C(=C3OC2=CC(=C1Cl)Cl)Cl)Cl)Cl

Structural Properties:

Molecular Formula: C₁₂H₃Cl₅O
Molecular Weight: 340.405

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 1
Number of atoms different from hydrogen: 18

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

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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.
Harris M, Zacharewski T, Safe S. 1990. Effects of 2,3,7,8-tetrachlorodibenzo-p-dioxin and related compounds on the occupied nuclear estrogen receptor in MCF-7 human breast cancer cells. Cancer Res 50(12):3579-3584. URL: http://cancerres.aacrjournals.org/content/50/12/3579.longKrishnan V, Safe S. 1993. Polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs), and dibenzofurans (PCDFs) as antiestrogens in MCF-7 human breast cancer cells: quantitative structure-activity relationships. Toxicol Appl Pharmacol 120(1):55-61. DOI: 10.1006/taap.1993.1086. URL: https://www.sciencedirect.com/science/article/pii/S0041008X83710860?via%3Dihub.

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.