Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8064985

Structure

InChI Key AJTVSSFTXWNIRG-UHFFFAOYSA-N
Smiles OCCN(CCO)CCS(=O)(=O)O
InChI
InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H15N1O5S1
Molecular Weight 213.07
AlogP -1.84
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 98.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 10191-18-1
NORMAN SUSDAT
PubChem 6993707
ChemSpider 65997.0