Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7D6Y9E76SG
EPA CompTox DTXSID90207243

Structure

InChI Key IISFUJKHMFGYOU-UHFFFAOYSA-N
Smiles CC(C)OC1=CC(=O)CCC1
InChI
InChI=1S/C9H14O2/c1-7(2)11-9-5-3-4-8(10)6-9/h6-7H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O2
Molecular Weight 154.1
AlogP 2.05
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 58529-72-9
NORMAN SUSDAT
FDA SRS 7D6Y9E76SG
PubChem 94095
ChemSpider 83560.0