Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID101001303

Structure

InChI Key FNDCOFKQOCGHEI-UHFFFAOYSA-N
Smiles O=C(O)C1=CC(S)=CC=C1OC
InChI
InChI=1/C8H8O3S/c1-11-7-3-2-5(12)4-6(7)8(9)10/h2-4,12H,1H3,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O3S
Molecular Weight 184.02
AlogP 1.68
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 46.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 80530-56-9
NORMAN SUSDAT
PubChem 3018945