Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1068936

Structure

InChI Key LZPFRHJGJWYXNJ-UHFFFAOYSA-N
Smiles CCN(CC)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(I)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C19H21IN6O6/c1-5-24(6-2)16-9-14(21-11(3)27)15(10-18(16)32-4)22-23-19-13(20)7-12(25(28)29)8-17(19)26(30)31/h7-10H,5-6H2,1-4H3,(H,21,27)/b23-22+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21I1N6O6
Molecular Weight 556.06
AlogP 5.99
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 156.06
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 54292-17-0
NORMAN SUSDAT
PubChem 104719
ChemSpider 94331.0