Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5069047

Structure

InChI Key PQFIBPDAGFGLBY-UHFFFAOYSA-N
Smiles CC(=O)Sc1c(C)occ1
InChI
InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O2S1
Molecular Weight 156.02
AlogP 2.23
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 30.21
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 55764-25-5
NORMAN SUSDAT
PubChem 108765
ChemSpider 97804.0