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| IUPAC Name: | azanium(2R)-2-acetamido-3-(2-cyanoethylsulfanyl)propanoate |
| Description: | N-Acetyl-S-(2-cyanoethyl)-L-cysteine Ammonium Salt is a metabolite of Acrylonitrile (AN) and acrylamide (AM) |
| Molecular Weight: | 233.29 |
| Molecular Formula: | C8H15N3O3S |
| Canonical SMILES: | CC(=O)NC(CSCCC#N)C(=O)[O-].[NH4+] |
| InChI: | InChI=1S/C8H12N2O3S.H3N/c1-6(11)10-7(8(12)13)5-14-4-2-3-9/h7H,2,4-5H2,1H3,(H,10,11)(H,12,13)1H3/t7-/m0./s1 |
| InChI Key: | ARTXYBVDCHAPSC-FJXQXJEOSA-N |
| Melting Point: | 138-139°C |
| Solubility: | DMSO (Slightly), Methanol (Slightly), Water (Slightly) |
| Appearance: | White to Off-White Solid |
| Storage: | -20°C, Hygroscopic |
| References: | van Bladeren, P., et al. Drug Metab. Dispos., 9, 246 (1981), Guengerich, F., et al. Chem. Res. Toxicol., 4, 168 (1991),. |
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