Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70206431

Structure

InChI Key SCSLYXQZQWKMEW-UHFFFAOYSA-N
Smiles CNS(=O)(=O)c1cc(C(=O)OC)c(OC)c(OC)c1
InChI
InChI=1S/C11H15NO6S/c1-12-19(14,15)7-5-8(11(13)18-4)10(17-3)9(6-7)16-2/h5-6,12H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N1O6S1
Molecular Weight 289.06
AlogP 0.4
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 90.93
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 57734-48-2
NORMAN SUSDAT
PubChem 93784
ChemSpider 84650.0