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.


IUPAC Name: 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
CAS Number: 81-14-1
PubChem ID: 6669
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: 294,3031

Pharmacophore Features:

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


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

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Toxicological Information

ACToR (Aggregated Computational Toxicology Resource)

HSDB (Hazardous Substances Data Bank)

CCRIS (Chemical Carcinogenesis Research Information System)

CTD (Comparative Toxicogenomics Database)

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.

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