Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZRQ94N8GVZ
EPA CompTox DTXSID30200758

Structure

InChI Key GODQIIKZEJTEPS-UHFFFAOYSA-N
Smiles CCc1ccc(cc1)C(=O)c1cccs1
InChI
InChI=1S/C13H12OS/c1-2-10-5-7-11(8-6-10)13(14)12-4-3-9-15-12/h3-9H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12O1S1
Molecular Weight 216.06
AlogP 3.54
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 52779-81-4
NORMAN SUSDAT
FDA SRS ZRQ94N8GVZ
PubChem 104321
ChemSpider 94181.0