musk ketone

Synonyms: "2-acetyl-5-tert-butyl-4,6-dinitroxylene", "ketone moschus", "1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone"

Source: musk ketone is a widely used artificial fragrance which has been identified in human fatty tissue and milk.

Identifiers:

IUPAC Name: 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
CAS Number: 81-14-1
PubChem ID: 6669
InChiKey: WXCMHFPAUCOJIG-UHFFFAOYSA-N
Canonical SMILES: CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C

Structural Properties:

Molecular Formula: C₁₄H₁₈N₂O₅
Molecular Weight: 294.303

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 5
Number of atoms different from hydrogen: 21

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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

Bitsch N, Dudas C, Korner W, Failing K, Biselli S, Rimkus G, Brunn H. 2002. Estrogenic activity of musk fragrances detected by the E-screen assay using human mcf-7 cells. Arch Environ Contam Toxicol 43(3):257-264.