Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FN9JM37X2P
EPA CompTox DTXSID3075129

Structure

InChI Key JECUZQLBQKNEMW-UHFFFAOYSA-N
Smiles CSc1ccc(cc1)C(=O)C
InChI
InChI=1S/C9H10OS/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O1S1
Molecular Weight 166.05
AlogP 2.61
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1778-09-2
NORMAN SUSDAT
FDA SRS FN9JM37X2P
PubChem 74501
ChemSpider 67082.0