Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10862474

Structure

InChI Key FUJGHFAISHTYGC-UHFFFAOYSA-N
Smiles O=S(=O)(O)OC(C)CN
InChI
InChI=1/C3H9NO4S/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H,5,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H9NO4S
Molecular Weight 155.03
AlogP -0.85
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 89.62
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 926-25-0
NORMAN SUSDAT