Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00887353

Structure

InChI Key GIZQLVPDAOBAFN-UHFFFAOYSA-N
Smiles O=S(=O)(O)CC(O)CN1CCN(CCO)CC1
InChI
InChI=1/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H20N2O5S
Molecular Weight 268.11
AlogP -2.15
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 101.31
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 68399-78-0
NORMAN SUSDAT
PubChem 100205