Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2NV04MU9ER
EPA CompTox DTXSID3063259

Structure

InChI Key NHAUBUMQRJWWAT-UHFFFAOYSA-N
Smiles Cc1cc([S-])c(C)cc1
InChI
InChI=1S/C8H10S/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10S1
Molecular Weight 138.05
AlogP 2.59
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 4001-61-0
NORMAN SUSDAT
FDA SRS 2NV04MU9ER
PubChem 77615
ChemSpider 70020.0