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111348-61-9 molecular structure
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(2R)-2-acetamido-3-[(trichloroethenyl)sulfanyl]propanoic acid

ChemBase ID: 159511
Molecular Formular: C7H8Cl3NO3S
Molecular Mass: 292.56732
Monoisotopic Mass: 290.92904716
SMILES and InChIs

SMILES:
ClC(=C(Cl)Cl)SC[C@H](NC(=O)C)C(=O)O
Canonical SMILES:
CC(=O)N[C@H](C(=O)O)CSC(=C(Cl)Cl)Cl
InChI:
InChI=1S/C7H8Cl3NO3S/c1-3(12)11-4(7(13)14)2-15-6(10)5(8)9/h4H,2H2,1H3,(H,11,12)(H,13,14)/t4-/m0/s1
InChIKey:
NBGLMNHGJFSOCH-BYPYZUCNSA-N

Cite this record

CBID:159511 http://www.chembase.cn/molecule-159511.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-acetamido-3-[(trichloroethenyl)sulfanyl]propanoic acid
IUPAC Traditional name
(2R)-2-acetamido-3-[(trichloroethenyl)sulfanyl]propanoic acid
Synonyms
N-Acetyl-S-(1,2,2-trichloroethenyl)-L-cysteine
N-Ac-TCVC
N-Acetyl-S-(trichlorovinyl)-L-cysteine
CAS Number
111348-61-9
PubChem SID
162253646
PubChem CID
119577

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A189580 external link Add to cart
PubChem 119577 external link
Data Source Data ID Price
TRC
A189580 external link Add to cart Please log in.
Data Source Data ID
PubChem 119577 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1645155  H Acceptors
H Donor LogD (pH = 5.5) -0.501507 
LogD (pH = 7.4) -1.6424322  Log P 1.8090569 
Molar Refractivity 80.6602 cm3 Polarizability 24.0903 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A189580 external link
A novel metabolite of Perchloroethene (PER) in humans after inhalation. It is an important biomarker for the glutathione dependent biotransformation of PER.

REFERENCES

REFERENCES

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  • • Urban, G., et al.: Xenobiotica, 24, 881 (1994)
  • • Birner, G., et al.: Drug Metab. Dispos., 24, 41 (1994)
  • • Dekant, W., et al.: Drug Metab. Dispos., 15, 702 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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