Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90352060

Structure

InChI Key KUTKKTKUSGIBPZ-UHFFFAOYSA-N
Smiles COC(=O)CNS(=O)(=O)c1ccsc1C(=O)OC
InChI
InChI=1S/C9H11NO6S2/c1-15-7(11)5-10-18(13,14)6-3-4-17-8(6)9(12)16-2/h3-4,10H,5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N1O6S2
Molecular Weight 293.0
AlogP -0.01
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 98.77
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 106820-63-7
NORMAN SUSDAT
PubChem 717593
ChemSpider 626236.0