Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20885558

Structure

InChI Key ACQFOMVLRAEQCK-UHFFFAOYSA-N
Smiles CCOC(=O)C(O)C(C)=C
InChI
InChI=1S/C7H12O3/c1-4-10-7(9)6(8)5(2)3/h6,8H,2,4H2,1,3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O3
Molecular Weight 144.08
AlogP 0.49
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 33537-17-6
NORMAN SUSDAT
PubChem 10855589
ChemSpider 9030880.0