Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FHZ4PS0MLN
EPA CompTox DTXSID40162030

Structure

InChI Key DRJNNZMCOCQJGI-UHFFFAOYSA-N
Smiles CC(=O)OC1=CCCCC1
InChI
InChI=1S/C8H12O2/c1-7(9)10-8-5-3-2-4-6-8/h5H,2-4,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O2
Molecular Weight 140.08
AlogP 2.01
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 1424-22-2
NORMAN SUSDAT
FDA SRS FHZ4PS0MLN
PubChem 74019
ChemSpider 66640.0