Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XV5SRC3PJ3
EPA CompTox DTXSID10178800

Structure

InChI Key QZLSBOVWPHXCLT-UHFFFAOYSA-N
Smiles OC(=O)c1ccc(Cl)s1
InChI
InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H3Cl1O2S1
Molecular Weight 161.95
AlogP 2.1
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 24065-33-6
NORMAN SUSDAT
FDA SRS XV5SRC3PJ3
PubChem 95048
ChemSpider 73718.0