Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70965556

Structure

InChI Key LGKWYOQEGGBNPN-UHFFFAOYSA-N
Smiles O=CC1=CC=C(OC(C(=O)OCC)C)C=C1
InChI
InChI=1/C12H14O4/c1-3-15-12(14)9(2)16-11-6-4-10(8-13)5-7-11/h4-9H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O4
Molecular Weight 222.09
AlogP 1.83
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 52.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 51264-73-4
NORMAN SUSDAT
PubChem 3016639