Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C26DR8VS6P
EPA CompTox DTXSID70196863

Structure

InChI Key DGGJQLCAYQCPDD-UHFFFAOYSA-N
Smiles COC(=O)c1c(N)scc1
InChI
InChI=1S/C6H7NO2S/c1-9-6(8)4-2-3-10-5(4)7/h2-3H,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N1O2S1
Molecular Weight 157.02
AlogP 1.12
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 52.32
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 4651-81-4
NORMAN SUSDAT
FDA SRS C26DR8VS6P
PubChem 78381
ChemSpider 70750.0