Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X96G3E9DPK
EPA CompTox DTXSID90197438

Structure

InChI Key DGVXLHAJVRRLGV-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(C)c(C(=O)OCC)c(N)s1
InChI
InChI=1S/C11H15NO4S/c1-4-15-10(13)7-6(3)8(17-9(7)12)11(14)16-5-2/h4-5,12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N1O4S1
Molecular Weight 257.07
AlogP 1.99
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 78.62
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 4815-30-9
NORMAN SUSDAT
FDA SRS X96G3E9DPK
PubChem 78537
ChemSpider 70898.0