Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 52RK2ED8WF
EPA CompTox DTXSID3071569

Structure

InChI Key MXXZZSWRRDGWLK-UHFFFAOYSA-N
Smiles CC(C)COC(=O)/C=C/c1ccco1
InChI
InChI=1S/C11H14O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-7,9H,8H2,1-2H3/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O3
Molecular Weight 194.09
AlogP 2.49
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 39.44
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68480-18-2
NORMAN SUSDAT
FDA SRS 52RK2ED8WF
PubChem 163236
ChemSpider 4521743.0