1,2,3,4,6,7-hexachloronaphthalene

Synonyms: "1,2,3,4,6,7-hexachloronaphthalene", "naphthalene, 1,2,3,4,6,7-hexachloro", "PCN-66", "PCNCOMPARISN".

Source: 1,2,3,4,6,7-hexachloronaphthalene is a polychlorinated naphthalene (PCN). PCNs are ubiquitous environmental pollutants produced by combustion, and present in electrical devices, wood, paper and textiles to attain waterproofness, flame resistance and protection against insects, molds and fungi.

Identifiers:

IUPAC Name: 1,2,3,4,6,7-hexachloronaphthalene
CAS Number: 103426-96-6
PubChem ID: 107698
InChiKey: ZRNSVEOEIWQEMU-UHFFFAOYSA-N
Canonical SMILES: C1=C2C(=CC(=C1Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl

Structural Properties:

Molecular Formula: C₁₀H₂Cl₆
Molecular Weight: 334.826

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 0
Number of atoms different from hydrogen: 16

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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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Omura M, Masuda Y, Hirata M, Tanaka A, Makita Y, Ogata R, Inoue N. 2000. Onset of spermatogenesis is accelerated by gestational administration of 1,2,3,4,6,7-hexachlorinated naphthalene in male rat offspring. Environ Health Perspect 108(6):539-544. DOI: 10.1289/ehp.00108539. URL: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC1638139/.