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Benzylmercapturic acid

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Benzylmercapturic acid
Names
IUPAC name (2R)-2-Acetamido-3-(phenylmethylsulfanyl)propanoic acid
Other names S-Benzyl-N-acetyl-L-cysteine
S-Benzylmercapturic acid
Identifiers
CAS Number
3D model (JSmol)
Abbreviations SBNAC
ChEBI
ChemSpider
PubChem CID
UNII
CompTox Dashboard (EPA)
InChI
  • InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1Key: BJUXDERNWYKSIQ-NSHDSACASA-N
  • InChI=1/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1Key: BJUXDERNWYKSIQ-NSHDSACABF
SMILES
  • CC(=O)N(CSCC1=CC=CC=C1)C(=O)O
Properties
Chemical formula C12H15NO3S
Molar mass 253.32 g/mol
Melting point 163 °C (325 °F; 436 K)
Boiling point 462 °C (864 °F; 735 K)
Solubility in water very soluble
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). ☒N verify (what is  ?) Infobox references
Chemical compound

Benzylmercapturic acid is a minor metabolite of toluene in humans and is used in the diagnosis of toluene exposure. As its name indicates, is a benzyl derivative of mercapturic acid (acetylcysteine).

References

  1. Inoue, O; Kanno, E; Kasai, K; Ukai, H; Okamoto, S; Ikeda, M (2004-03-01). "Benzylmercapturic acid is superior to hippuric acid and o-cresol as a urinary marker of occupational exposure to toluene". Toxicology Letters. 147 (2): 177–186. doi:10.1016/j.toxlet.2003.11.003. ISSN 0378-4274. PMID 14757321.


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