Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00864689

Structure

InChI Key ZGMRSDALCWKJIM-UHFFFAOYSA-N
Smiles COC1=CC(C)(C)C(C(C)=O)C(C)(C)C1
InChI
InChI=1S/C13H22O2/c1-9(14)11-12(2,3)7-10(15-6)8-13(11,4)5/h7,11H,8H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22O2
Molecular Weight 210.16
AlogP 3.18
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 16556-48-2
NORMAN SUSDAT
PubChem 86027
ChemSpider 77608.0