Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KLN4N6S7AY
EPA CompTox DTXSID60233059

Structure

InChI Key HVZIFEPQRGVYQS-UHFFFAOYSA-N
Smiles COC(CCc1ccc(cc1)C(C)(C)C)OC
InChI
InChI=1S/C15H24O2/c1-15(2,3)13-9-6-12(7-10-13)8-11-14(16-4)17-5/h6-7,9-10,14H,8,11H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H24O2
Molecular Weight 236.18
AlogP 3.54
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 18.46
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 84145-55-1
NORMAN SUSDAT
FDA SRS KLN4N6S7AY
PubChem 3019725
ChemSpider 2286823.0