musk xylene

Synonyms: "musk xylol", "xylene musk", "2,4,6-trinitro-1,3-dimethyl-5-tert-butylbenzene"

Source: musk xylene is a chemical compound used as a fragrance in cosmetics products, detergents, fabric softeners, and household cleaning products.


IUPAC Name: 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene
CAS Number: 81-15-2
PubChem ID: 62329
Canonical SMILES: CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-]

Structural Properties:

Molecular Formula: C12H15N3O6
Molecular Weight: 297,264

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 6
Number of atoms different from hydrogen: 21


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

Search Similar molecules

Similarity from: % to %

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.

External Links




Jmol viewer