Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70448011

Structure

InChI Key ODXYWRPJDYJIPT-UHFFFAOYSA-N
Smiles COC(=O)C(C)CSC(C)=O
InChI
InChI=1S/C7H12O3S/c1-5(7(9)10-3)4-11-6(2)8/h5H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O3S1
Molecular Weight 176.05
AlogP 1.08
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 43.37
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 97101-46-7
NORMAN SUSDAT
PubChem 10910100
ChemSpider 9085357.0