N-acetyl-S-(3,4-dichlorophenyl)cysteine
Basic information
- CAS
13443-69-1- Standard SMILES
CC(=O)N[C@@H](CSc1ccc(Cl)c(Cl)c1)C(=O)O- InChIKey
JYWAYDDGOPHFIS-JTQLQIEISA-N- Molecular formula
- C11H11Cl2NO3S
- Average molar mass
- 308.2 g/mol
- Monoisotopic mass
- 306.9836698
Overview
biomarker for monitoring exposure to 1,2-dichlorobenzene
Names & identifiers
- Preferred name
- N-acetyl-S-(3,4-dichlorophenyl)cysteine
- IUPAC
- (2R)-2-acetamido-3-(3,4-dichlorophenyl)sulfanylpropanoic acid
- English name
- Alanine, N-acetyl-3-((3,4-dichlorophenyl)thio)-
- Molecular formula
- C11H11Cl2NO3S
- Molecular weight
- 308.18
Names & synonyms
13443-69-13,4-DcpmaN-Acetyl-S-(3,4-dichlorophenyl)cysteine(3,4-Dichlorophenyl)mercapturic acidRefChem:927016Alanine, N-acetyl-3-((3,4-dichlorophenyl)thio)-n-acetyl-s-(3,4-dichlorophenyl)-l-cysteine(2R)-2-acetamido-3-(3,4-dichlorophenyl)sulfanylpropanoic acidSCHEMBL30354385DTXSID80876306(R)-2-Acetamido-3-((3,4-dichlorophenyl)thio)propanoic acid
Database identifiers
- CAS
13443-69-1- PubChem CID
- 83467
- DTXSID
DTXSID80876306
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 317
Physicochemical properties
- Melting point
- 149 °C · 149 °C
- Boiling point
- 542.67 · 542.670±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.479 · 1.479±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.199 · 3.199±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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