Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10199479

Structure

InChI Key AZRCSTMIVMQIPR-UHFFFAOYSA-N
Smiles OS(=O)(=O)c1c[nH]ccc1=O
InChI
InChI=1S/C5H5NO4S/c7-4-1-2-6-3-5(4)11(8,9)10/h1-3H,(H,6,7)(H,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H5N1O4S1
Molecular Weight 174.99
AlogP -0.38
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 87.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 51498-37-4
NORMAN SUSDAT
PubChem 3016673
ChemSpider 96629.0