Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0SWH68IQ5W
EPA CompTox DTXSID4038681

Structure

InChI Key NCYNKWQXFADUOZ-UHFFFAOYSA-N
Smiles O=C1OS(=O)(=O)c2c1cccc2
InChI
InChI=1S/C7H4O4S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4O4S1
Molecular Weight 183.98
AlogP 0.55
Hydrogen Bond Acceptor 4.0
Polar Surface Area 60.44
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 81-08-3
NORMAN SUSDAT
FDA SRS 0SWH68IQ5W
PubChem 65729
ChemSpider 59152.0