3-Chloro-2-hydroxypropylmercapturic acid
Basic information
- CAS
97729-49-2- Standard SMILES
CC(=O)N[C@@H](CSCC(O)CCl)C(=O)O- InChIKey
AVEOXQDYMIQASN-MLWJPKLSSA-N- Molecular formula
- C8H14ClNO4S
- Average molar mass
- 255.72 g/mol
- Monoisotopic mass
- 255.0332068
Overview
urinary metabolite of allyl chloride; structure in first source
Names & identifiers
- Preferred name
- 3-Chloro-2-hydroxypropylmercapturic acid
- IUPAC
- (2R)-2-acetamido-3-(3-chloro-2-hydroxypropyl)sulfanylpropanoic acid
- English name
- 3-chloro-2-hydroxypropylmercapturic acid
- Molecular formula
- C8H14ClNO4S
- Molecular weight
- 255.72
Names & synonyms
97729-49-2Chpma cpd3-Chloro-2-hydroxypropylmercapturic acidN-Acetyl-S-(3-chloro-2-hydroxypropyl)cysteineRefChem:93400L-Cysteine, N-acetyl-S-(3-chloro-2-hydroxypropyl)-N-Acetyl-S-(3-chloro-2-hydroxypropyl)-L-cysteine(2R)-2-acetamido-3-(3-chloro-2-hydroxypropyl)sulfanylpropanoic acidDTXSID00913681N-acetyl-S-(3-chloro-2-hydroxypropyl) cysteineS-(3-Chloro-2-hydroxypropyl)-N-(1-hydroxyethylidene)cysteineS-(3-Chloro-2-hydroxypropyl)-N-(1-hydroxyethylidene)-L-cysteine
Database identifiers
- CAS
97729-49-2- PubChem CID
- 126802
- DTXSID
DTXSID00913681- Nikkaji
- J391.085G
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Boiling point
- 557.291 · 557.291±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.384 · 1.384±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.301 · 3.301±0.10(predicted)
Chemistry & industry
Applications
UsesN-Acetyl-S-(3-chloro-2-hydroxypropyl)-L-cysteine is one of the major metabolites in the urine.
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Compound notes
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