Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6067202

Structure

InChI Key YTGJTRYIRSPFPM-UHFFFAOYSA-N
Smiles COCCN(CCOC)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C21H25BrN6O8/c1-13(29)23-16-11-18(26(5-7-34-2)6-8-35-3)20(36-4)12-17(16)24-25-21-15(22)9-14(27(30)31)10-19(21)28(32)33/h9-12H,5-8H2,1-4H3,(H,23,29)/b25-24+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25Br1N6O8
Molecular Weight 568.09
AlogP 5.4
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 174.52
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 26377-33-3
NORMAN SUSDAT
PubChem 117784
ChemSpider 105260.0