Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20207135

Structure

InChI Key PDFGVCYGRLLUDE-UHFFFAOYSA-N
Smiles OCCN(CCO)CCCS(=O)(=O)O
InChI
InChI=1S/C7H17NO5S/c9-5-3-8(4-6-10)2-1-7-14(11,12)13/h9-10H,1-7H2,(H,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H17N1O5S1
Molecular Weight 227.08
AlogP -1.45
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 98.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 58431-91-7
NORMAN SUSDAT
PubChem 94043
ChemSpider 5009.0