Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50888557

Structure

InChI Key ZFNYRUONSKXJOW-UHFFFAOYSA-N
Smiles CCC12COC(C(C)C)N1C(OC2)C(C)C
InChI
InChI=1S/C13H25NO2/c1-6-13-7-15-11(9(2)3)14(13)12(10(4)5)16-8-13/h9-12H,6-8H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H25N1O2
Molecular Weight 227.19
AlogP 2.46
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 21.7
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 79185-77-6
NORMAN SUSDAT
PubChem 3664989
ChemSpider 2898116.0