Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DV46J47XJS
EPA CompTox DTXSID30201326

Structure

InChI Key JWCFJPLIRVYENQ-UHFFFAOYSA-N
Smiles CCOC1=CC(=O)CCC1
InChI
InChI=1S/C8H12O2/c1-2-10-8-5-3-4-7(9)6-8/h6H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O2
Molecular Weight 140.08
AlogP 1.66
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 5323-87-5
NORMAN SUSDAT
FDA SRS DV46J47XJS
PubChem 79216
ChemSpider 71541.0