NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R)-2-acetamido-3-[(trichloroethenyl)sulfanyl]propanoic acid
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IUPAC Traditional name
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(2R)-2-acetamido-3-[(trichloroethenyl)sulfanyl]propanoic acid
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Synonyms
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N-Acetyl-S-(1,2,2-trichloroethenyl)-L-cysteine
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N-Ac-TCVC
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N-Acetyl-S-(trichlorovinyl)-L-cysteine
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.1645155
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-0.501507
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LogD (pH = 7.4)
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-1.6424322
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Log P
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1.8090569
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Molar Refractivity
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80.6602 cm3
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Polarizability
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24.0903 Å3
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Polar Surface Area
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66.4 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
A189580
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A novel metabolite of Perchloroethene (PER) in humans after inhalation. It is an important biomarker for the glutathione dependent biotransformation of PER. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • 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
PubChem Patent
Google Patent