Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6FAQ96BE1Q
EPA CompTox DTXSID0069046

Structure

InChI Key LULNJORVPBVGRB-UHFFFAOYSA-N
Smiles CC(=O)Sc1c(C)oc(C)c1
InChI
InChI=1S/C8H10O2S/c1-5-4-8(6(2)10-5)11-7(3)9/h4H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O2S1
Molecular Weight 170.04
AlogP 2.54
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 30.21
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 55764-22-2
NORMAN SUSDAT
FDA SRS 6FAQ96BE1Q
PubChem 108764
ChemSpider 97803.0