Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00205977

Structure

InChI Key QSUANHXENVRFDN-UHFFFAOYSA-N
Smiles CCOC(=O)Cc1cccs1
InChI
InChI=1S/C8H10O2S/c1-2-10-8(9)6-7-4-3-5-11-7/h3-5H,2,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O2S1
Molecular Weight 170.04
AlogP 1.85
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 57382-97-5
NORMAN SUSDAT
PubChem 93657
ChemSpider 84541.0