Structure

InChI Key WBZFUFAFFUEMEI-UHFFFAOYSA-M
Smile CC1=CC(=O)[N-]S(=O)(=O)O1.[K+]
InChI
InChI=1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4KNO4S
Molecular Weight 201.24
AlogP -0.72
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 72.47
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 10.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Lyase
- - - 2400-2410 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Constipation 3 D003248 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL1351474
EPA CompTox DTXSID1030606
FDA SRS 23OV73Q5G9
PubChem 11074431
SureChEMBL SCHEMBL17454392