Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8070750

Structure

InChI Key IQWWXXQLHSFCJP-UHFFFAOYSA-N
Smiles COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(CCC#N)CCC#N
InChI
InChI=1S/C21H19BrN8O6/c1-13(31)25-16-11-18(28(7-3-5-23)8-4-6-24)20(36-2)12-17(16)26-27-21-15(22)9-14(29(32)33)10-19(21)30(34)35/h9-12H,3-4,7-8H2,1-2H3,(H,25,31)/b27-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H19Br1N8O6
Molecular Weight 558.06
AlogP 5.93
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 203.64
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 67875-05-2
NORMAN SUSDAT
PubChem 105915
ChemSpider 95445.0