Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80942479

Structure

InChI Key SMICMEHDDWELMR-UHFFFAOYSA-N
Smiles O=C(OCC)C1=CC(OC)=C(OC)C=C1N
InChI
InChI=1/C11H15NO4/c1-4-16-11(13)7-5-9(14-2)10(15-3)6-8(7)12/h5-6H,4,12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15NO4
Molecular Weight 225.1
AlogP 1.46
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 70.78
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 20323-74-4
NORMAN SUSDAT
PubChem 88488