Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9069182

Structure

InChI Key ZBFUAGPRXUDDAB-UHFFFAOYSA-N
Smiles COC(=O)CN(CC=C)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C21H21BrN6O8/c1-5-6-26(11-20(30)36-4)17-9-15(23-12(2)29)16(10-19(17)35-3)24-25-21-14(22)7-13(27(31)32)8-18(21)28(33)34/h5,7-10H,1,6,11H2,2-4H3,(H,23,29)/b25-24+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21Br1N6O8
Molecular Weight 564.06
AlogP 5.46
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 182.36
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 57414-26-3
NORMAN SUSDAT
PubChem 93667
ChemSpider 84550.0