Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 20VJ8H4MNI
EPA CompTox DTXSID70230776

Structure

InChI Key PVHUJELLJLJGLN-MRXNPFEDSA-N
Smiles CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1
InChI
InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3/t16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20N2O6
Molecular Weight 360.13
AlogP 2.57
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 107.77
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 80890-07-9
NORMAN SUSDAT
FDA SRS 20VJ8H4MNI
PubChem 157704
ChemSpider 138770.0