Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5ASO208T20
EPA CompTox DTXSID2058960

Structure

InChI Key WYJOVVXUZNRJQY-UHFFFAOYSA-N
Smiles CC(=O)c1cccs1
InChI
InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6O1S1
Molecular Weight 126.01
AlogP 1.95
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 88-15-3
NORMAN SUSDAT
FDA SRS 5ASO208T20
PubChem 6920
ChemSpider 6654.0