Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8VK4O27JMT
EPA CompTox DTXSID10885360

Structure

InChI Key UPIJOAFHOIWPLT-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(cc1)C(C)(C)C
InChI
InChI=1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O2
Molecular Weight 192.12
AlogP 2.77
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 26537-19-9
NORMAN SUSDAT
FDA SRS 8VK4O27JMT
PubChem 97433
ChemSpider 87942.0