Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0067345

Structure

InChI Key YBCKMIZXHKVONZ-UHFFFAOYSA-N
Smiles CCCCCCCOc1ccc(C=O)cc1
InChI
InChI=1S/C14H20O2/c1-2-3-4-5-6-11-16-14-9-7-13(12-15)8-10-14/h7-10,12H,2-6,11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O2
Molecular Weight 220.15
AlogP 3.85
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 27893-41-0
NORMAN SUSDAT
PubChem 119740
ChemSpider 106912.0