Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40175428

Structure

InChI Key DEVHMZKJIJMPBI-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)NC(=C(C1c1c(cc(OC)c(OC)c1)[N+](=O)[O-])C(=O)OCC)C
InChI
InChI=1S/C21H26N2O8/c1-7-30-20(24)17-11(3)22-12(4)18(21(25)31-8-2)19(17)13-9-15(28-5)16(29-6)10-14(13)23(26)27/h9-10,19,22H,7-8H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26N2O8
Molecular Weight 434.17
AlogP 2.97
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 126.23
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 21203-88-3
NORMAN SUSDAT
PubChem 88819
ChemSpider 80147.0