Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7072672

Structure

InChI Key MNRZECIRFMLTEY-UHFFFAOYSA-N
Smiles CC(C)(C)c1ccc(OCC=O)cc1
InChI
InChI=1S/C12H16O2/c1-12(2,3)10-4-6-11(7-5-10)14-9-8-13/h4-8H,9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O2
Molecular Weight 192.12
AlogP 2.56
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 72928-50-8
NORMAN SUSDAT
PubChem 166373
ChemSpider 145641.0