Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 962IG82H5B
EPA CompTox DTXSID30863504

Structure

InChI Key OCUAPVNNQFAQSM-UHFFFAOYSA-N
Smiles CC(=C)CCOC(C)=O
InChI
InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h1,4-5H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O2
Molecular Weight 128.08
AlogP 1.52
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 5205-07-2
NORMAN SUSDAT
FDA SRS 962IG82H5B
PubChem 78879
ChemSpider 71214.0