Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60185605

Structure

InChI Key QCAUMBKKZVOPPF-UHFFFAOYSA-N
Smiles CC(=O)CC(C)(C)c1ccc(C)o1
InChI
InChI=1S/C11H16O2/c1-8(12)7-11(3,4)10-6-5-9(2)13-10/h5-6H,7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16O2
Molecular Weight 180.12
AlogP 2.84
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 30.21
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 31704-82-2
NORMAN SUSDAT
PubChem 3015588
ChemSpider 2283704.0