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HIT100777290
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HIT100777290
  • HIT ID:HIT100777290
  • Cas No:4775-80-8;20640-68-0
  • Common Name:S-Phenylmercapturic acid
  • alias:N-Acetyl-S-phenyl-L-cysteine
  • IUPAC:(2R)-2-acetamido-3-(phenylsulfanyl)propanoic acid
    IUPAC:(2R)-2-acetamido-3-(phenylsulfanyl)propanoic acid
  • InChI key:CICOZWHZVMOPJS-JTQLQIEISA-N
  • Molecular Formula:C11H13NO3S
  • Molecular Weight:239.29
  • Hydrogen Bond Donor (HBD):2
  • Hydrogen Bond Acceptor (HBA):3
  • LogP:1.0535799
  • SMILES:CC(=O)N[C@@H](CSc1ccccc1)C(O)=O
    SMILES:CC(=O)N[C@@H](CSc1ccccc1)C(O)=O
  • S-Phenylmercapturic acid is a metabolite of benzene that can be used as a biomarker to assess benzene exposure.
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