Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10885188

Structure

InChI Key VXXOASOINNOPGR-UHFFFAOYSA-N
Smiles O=C(OC)CC(=O)C1=CC=C(OC)C=C1
InChI
InChI=1/C11H12O4/c1-14-9-5-3-8(4-6-9)10(12)7-11(13)15-2/h3-6H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O4
Molecular Weight 208.07
AlogP 1.44
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 22027-50-5
NORMAN SUSDAT
PubChem 2759699