Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50221849

Structure

InChI Key UMXZQFHEWNEFNM-UHFFFAOYSA-N
Smiles CCCCCCOC(=O)c1ccccc1OC
InChI
InChI=1S/C14H20O3/c1-3-4-5-8-11-17-14(15)12-9-6-7-10-13(12)16-2/h6-7,9-10H,3-5,8,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O3
Molecular Weight 236.14
AlogP 3.43
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 35.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 71605-88-4
NORMAN SUSDAT
PubChem 522423
ChemSpider 455713.0