2,5-hexanedione

Synonyms: "acetonylacetone", "hexane-2,5-dione", "diacetonyl", "acetonyl acetone", "1,2-diacetylethane", "2,5-diketohexane", "2,5-hexadione"

Source: 2,5-hexanedione is a main metabolite of n-hexane and is considered the cause of n-hexane polyneuropathy.

Identifiers:

IUPAC Name: hexane-2,5-dione
CAS Number: 110-13-4
PubChem ID: 8035
InChiKey: OJVAMHKKJGICOG-UHFFFAOYSA-N
Canonical SMILES: CC(=O)CCC(=O)C

Structural Properties:

Molecular Formula: C₆H₁₀O₂
Molecular Weight: 114.142

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 8

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

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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Linder RE, Strader LF, Slott VL, Suarez JD. 1992. Endpoints of spermatotoxicity in the rat after short duration exposures to fourteen reproductive toxicants. Reprod Toxicol 6(6):491-505.