Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E31OX8KGAL
EPA CompTox DTXSID9027493

Structure

InChI Key FJPFRSQDAFMEKD-UHFFFAOYNA-N
Smiles O=C(OCC1CCC=CC1)C1CCC=CC1
InChI
InChI=1S/C14H20O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-3,5,12-13H,4,6-11H2/t12-,13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O2
Molecular Weight 220.15
AlogP 3.24
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 2611-00-9
NORMAN SUSDAT
FDA SRS E31OX8KGAL
ChemSpider 16516.0