Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3052226

Structure

InChI Key PTKDIBUNVYIPOD-UHFFFAOYNA-N
Smiles CCC(C)C(=O)OCc1ccccc1
InChI
InChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O2
Molecular Weight 192.12
AlogP 2.78
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 56423-40-6
NORMAN SUSDAT
ChemSpider 82934.0