Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8070205

Structure

InChI Key UWVWXCLYUOTGDJ-UHFFFAOYSA-N
Smiles OCCOCCNc1c2ccccc2c(cc1)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C20H18BrN5O6/c21-16-11-13(25(28)29)12-19(26(30)31)20(16)24-23-18-6-5-17(22-7-9-32-10-8-27)14-3-1-2-4-15(14)18/h1-6,11-12,22,27H,7-10H2/b24-23+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18Br1N5O6
Molecular Weight 503.04
AlogP 5.25
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 152.49
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 65104-24-7
NORMAN SUSDAT
PubChem 103180
ChemSpider 93191.0