Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NBV7T69H2R
EPA CompTox DTXSID2052077

Structure

InChI Key ZDBCSZOFHPULAS-UHFFFAOYSA-N
Smiles COC(=O)C=C1CCCC1
InChI
InChI=1S/C8H12O2/c1-10-8(9)6-7-4-2-3-5-7/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 1.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 40203-73-4
NORMAN SUSDAT
FDA SRS NBV7T69H2R
PubChem 162409
ChemSpider 142598.0