Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5E3V59Y698
EPA CompTox DTXSID8058160

Structure

InChI Key QGQSRQPXXMTJCM-UHFFFAOYSA-N
Smiles CCS(=O)(=O)Oc1ccc2OCC(C)(C)c2c1
InChI
InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O4S1
Molecular Weight 256.08
AlogP 2.09
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 52.6
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 68505-69-1
NORMAN SUSDAT
FDA SRS 5E3V59Y698
PubChem 3034378
ChemSpider 2298853.0