Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U18S77737Q
EPA CompTox DTXSID3068093

Structure

InChI Key CESBAYSBPMVAEI-UHFFFAOYSA-N
Smiles Cc1cc([S-])cc(C)c1
InChI
InChI=1S/C8H10S/c1-6-3-7(2)5-8(9)4-6/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 38360-81-5
NORMAN SUSDAT
FDA SRS U18S77737Q
PubChem 117548
ChemSpider 105048.0