Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5V56636KNX
EPA CompTox DTXSID60235199

Structure

InChI Key NQWNJWZLWMCDOJ-UHFFFAOYSA-N
Smiles Cc1cc(C)c(s1)C=O
InChI
InChI=1S/C7H8OS/c1-5-3-6(2)9-7(5)4-8/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O1S1
Molecular Weight 140.03
AlogP 2.18
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 85895-83-6
NORMAN SUSDAT
FDA SRS 5V56636KNX
PubChem 3021008
ChemSpider 2287755.0