Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PD36FU2WGY
EPA CompTox DTXSID8047680

Structure

InChI Key BLQOKWQUTLNKON-UHFFFAOYSA-N
Smiles CC(=O)c1c(C)nc(C)s1
InChI
InChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N1O1S1
Molecular Weight 155.04
AlogP 1.96
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 29.96
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 38205-60-6
NORMAN SUSDAT
FDA SRS PD36FU2WGY
PubChem 520888
ChemSpider 454346.0