Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5B8F9YC2ZN
EPA CompTox DTXSID7062376

Structure

InChI Key XEAIHUDTEINXFG-UHFFFAOYSA-N
Smiles CC/C=C/CC(=O)OC
InChI
InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3/b5-4+

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 2396-78-3
NORMAN SUSDAT
FDA SRS 5B8F9YC2ZN
PubChem 61311
ChemSpider 4515250.0