Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00941484

Structure

InChI Key GVFHYRBEKBBJQE-MYIOLCAUSA-N
Smiles O=C(OC)C(N)C(C1=CC=C(OC)C(OC)=C1)C
InChI
InChI=1/C13H19NO4/c1-8(12(14)13(15)18-4)9-5-6-10(16-2)11(7-9)17-3/h5-8,12H,14H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19NO4
Molecular Weight 253.13
AlogP 1.31
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 70.78
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 19728-71-3
NORMAN SUSDAT
PubChem 21116374