Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6069117

Structure

InChI Key QRKGKRSGMAWUMO-UHFFFAOYSA-N
Smiles CCN(CC)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C19H21BrN6O6/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 C19H21Br1N6O6
Molecular Weight 508.07
AlogP 6.14
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 56548-64-2
NORMAN SUSDAT
PubChem 92446
ChemSpider 83464.0