Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8072619

Structure

InChI Key LXKVZYGRRQYQRO-UHFFFAOYSA-N
Smiles CC(C)CCOC(=O)COc1ccccc1
InChI
InChI=1S/C13H18O3/c1-11(2)8-9-15-13(14)10-16-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O3
Molecular Weight 222.13
AlogP 2.65
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 35.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 72845-77-3
NORMAN SUSDAT
PubChem 175215
ChemSpider 152725.0