Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60206288

Structure

InChI Key WITYUUTUSPKOAB-UHFFFAOYSA-N
Smiles COC(=O)C(C)(C)c1ccccc1
InChI
InChI=1S/C11H14O2/c1-11(2,10(12)13-3)9-7-5-4-6-8-9/h4-8H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O2
Molecular Weight 178.1
AlogP 2.14
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 57625-74-8
NORMAN SUSDAT
PubChem 143498
ChemSpider 126605.0