Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00991964

Structure

InChI Key UWWJKBNMJSXSCH-UHFFFAOYSA-N
Smiles ClC=1C=C2NC=C(S)C2=C(C1)C
InChI
InChI=1/C9H8ClNS/c1-5-2-6(10)3-7-9(5)8(12)4-11-7/h2-4,11-12H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8ClNS
Molecular Weight 197.01
AlogP 3.42
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Polar Surface Area 15.79
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 71501-26-3
NORMAN SUSDAT
PubChem 3018158