Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key MPBUKKSENXEJJO-UHFFFAOYSA-N
Smiles NCCOCCO[S](O)(=O)=O.OCCN(CCO)CCO
InChI
InChI=1S/C4H11NO5S/c5-1-2-9-3-4-10-11(6,7)8/h1-5H2,(H,6,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H11N1O5S1
Molecular Weight 185.04
AlogP -1.22
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 98.85
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 73246-94-3
NORMAN SUSDAT