Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50471226

Structure

InChI Key SDAWLPKKYZMFEM-UHFFFAOYSA-N
Smiles CCCC1CCC(CC1)C1CCC(CC1)C(=O)OC1=CC(F)=C(F)C(F)=C1
InChI
InChI=1S/C22H29F3O2/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26)27-18-12-19(23)21(25)20(24)13-18/h12-17H,2-11H2,1H3/t14-,15-,16-,17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H29F3O2
Molecular Weight 382.21
AlogP 6.42
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 132123-45-6
NORMAN SUSDAT
PubChem 11728674
ChemSpider 9903390.0