Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 304RF69F8F
EPA CompTox DTXSID0051996

Structure

InChI Key VKALYYFVKBXHTF-UHFFFAOYSA-N
Smiles CSc1ccc(O)cc1C
InChI
InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O1S1
Molecular Weight 154.05
AlogP 2.42
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 3120-74-9
NORMAN SUSDAT
FDA SRS 304RF69F8F
PubChem 18391
ChemSpider 17367.0