Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20239850

Structure

InChI Key ZGSKZKUYGQAKDH-UHFFFAOYSA-N
Smiles CCOC(=O)COc1c(cccc1)C(C)(C)C
InChI
InChI=1S/C14H20O3/c1-5-16-13(15)10-17-12-9-7-6-8-11(12)14(2,3)4/h6-9H,5,10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O3
Molecular Weight 236.14
AlogP 2.93
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 93893-53-9
NORMAN SUSDAT
PubChem 3022810
ChemSpider 2289217.0