Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3067362

Structure

InChI Key IAZFBDCXIGRJLS-UHFFFAOYSA-N
Smiles OS(=O)(=O)c1c2C(=O)OC(=O)c2ccc1
InChI
InChI=1S/C8H4O6S/c9-7-4-2-1-3-5(15(11,12)13)6(4)8(10)14-7/h1-3H,(H,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4O6S1
Molecular Weight 227.97
AlogP 0.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 97.74
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 28181-92-2
NORMAN SUSDAT
PubChem 119886
ChemSpider 107042.0