Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4067725

Structure

InChI Key LHYMGTWTJKPBRQ-UHFFFAOYSA-N
Smiles O=S([O-])OCC[N+](C)(C)C
InChI
InChI=1/C5H13NO3S/c1-6(2,3)4-5-9-10(7)8/h4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H14NO3S
Molecular Weight 167.06
AlogP -0.5
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 49.36
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 32837-75-5
NORMAN SUSDAT
PubChem 118340