Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8I907X809K
EPA CompTox DTXSID2068004

Structure

InChI Key CLQXZICUPGZTPE-UHFFFAOYSA-N
Smiles CCc1ccc(s1)C=O
InChI
InChI=1S/C7H8OS/c1-2-6-3-4-7(5-8)9-6/h3-5H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O1S1
Molecular Weight 140.03
AlogP 2.12
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 36880-33-8
NORMAN SUSDAT
FDA SRS 8I907X809K
PubChem 169830
ChemSpider 148519.0