Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JE4R4NBV2R
EPA CompTox DTXSID10182381

Structure

InChI Key JZGZKRJVTIRPOK-UHFFFAOYSA-N
Smiles CCOC(=O)c1cccs1
InChI
InChI=1S/C7H8O2S/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O2S1
Molecular Weight 156.02
AlogP 1.92
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 2810-04-0
NORMAN SUSDAT
FDA SRS JE4R4NBV2R
PubChem 76052
ChemSpider 14285.0