Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID801005087

Structure

InChI Key SRAYJSYVBOONEG-UHFFFAOYSA-N
Smiles O=C(OC)C(C(=O)OC)CCSC=1C=CC=CC1
InChI
InChI=1/C13H16O4S/c1-16-12(14)11(13(15)17-2)8-9-18-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O4S
Molecular Weight 268.08
AlogP 2.13
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 52.6
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 84803-47-4
NORMAN SUSDAT
PubChem 390699