Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40695515

Structure

InChI Key OBKGPHQISCCCIY-UHFFFAOYSA-N
Smiles COCCNS(=O)(=O)c1ccc(O)c(N)c1
InChI
InChI=1S/C9H14N2O4S/c1-15-5-4-11-16(13,14)7-2-3-9(12)8(10)6-7/h2-3,6,11-12H,4-5,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14N2O4S1
Molecular Weight 246.07
AlogP -0.1
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 101.65
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 112195-27-4
NORMAN SUSDAT
PubChem 29040097