Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5065722

Structure

InChI Key DXIRJLBDSXBZCS-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(C(=O)OC)c(C)c1
InChI
InChI=1S/C11H12O4/c1-7-6-8(10(12)14-2)4-5-9(7)11(13)15-3/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O4
Molecular Weight 208.07
AlogP 1.57
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 14186-60-8
NORMAN SUSDAT
PubChem 84245
ChemSpider 76002.0