Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K87MM28BH9
EPA CompTox DTXSID00196114

Structure

InChI Key SDJPPXJZWJEAPT-UHFFFAOYSA-N
Smiles O=S1(=O)OCc2c1cccc2
InChI
InChI=1S/C7H6O3S/c8-11(9)7-4-2-1-3-6(7)5-10-11/h1-4H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6O3S1
Molecular Weight 170.0
AlogP 0.91
Hydrogen Bond Acceptor 3.0
Polar Surface Area 43.37
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 4430-23-3
NORMAN SUSDAT
FDA SRS K87MM28BH9
PubChem 78157
ChemSpider 70533.0