Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20887355

Structure

InChI Key XCBLFURAFHFFJF-UHFFFAOYSA-N
Smiles O=S(=O)(O)CC(O)CN(CCO)CCO
InChI
InChI=1/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H17NO6S
Molecular Weight 243.08
AlogP -2.48
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 118.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 68399-80-4
NORMAN SUSDAT