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Substance Name: N-Acetyl-S-(3,4-dichlorophenyl)cysteine
RN: 13443-69-1
InChIKey: JYWAYDDGOPHFIS-JTQLQIEISA-N

Note

  • Biomarker for monitoring exposure to 1,2-dichlorobenzene.

Molecular Formula

  • C11-H11-Cl2-N-O3-S

Molecular Weight

  • 308.184
 
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Names and Synonyms

Name of Substance

  • N-Acetyl-S-(3,4-dichlorophenyl)cysteine

Synonyms

  • (3,4-Dichlorophenyl)mercapturic acid
  • 3,4-Dcpma

Systematic Name

  • Alanine, N-acetyl-3-((3,4-dichlorophenyl)thio)-

Registry Numbers

CAS Registry Number

  • 13443-69-1

System Generated Number

  • 0013443691

Structure Descriptors

InChI

1S/C11H11Cl2NO3S/c1-6(15)14-10(11(16)17)5-18-7-2-3-8(12)9(13)4-7/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1

InChIKey

JYWAYDDGOPHFIS-JTQLQIEISA-N

Smiles

O=C([C@@H](NC(=O)C)CSc1cc(c(cc1)Cl)Cl)O

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.450 (none)   EST
Water Solubility 400 mg/L 20 EXP
Atmospheric OH Rate Constant 2.50E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.