Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N2Q6723TG6
EPA CompTox DTXSID00206348

Structure

InChI Key BQAQPTBVFWRVPE-UHFFFAOYSA-N
Smiles CCOC(=O)CC1=CCCC1
InChI
InChI=1S/C9H14O2/c1-2-11-9(10)7-8-5-3-4-6-8/h5H,2-4,6-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O2
Molecular Weight 154.1
AlogP 2.05
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 57647-92-4
NORMAN SUSDAT
FDA SRS N2Q6723TG6
PubChem 93748
ChemSpider 83064.0