Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60933148

Structure

InChI Key IEAUKTACQUVNLS-HNQUOIGGSA-N
Smiles O=CC=CC=1SC=CC1
InChI
InChI=1/C7H6OS/c8-5-1-3-7-4-2-6-9-7/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6OS
Molecular Weight 138.01
AlogP 1.96
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 14756-03-7
NORMAN SUSDAT
PubChem 5462881