Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5070282

Structure

InChI Key LGKOFTCGDOTCJS-UHFFFAOYSA-N
Smiles CCOCCOCCN(CC)c1cc(NC(=O)C)c(cc1)N=Nc1c(Br)cc(cc1Br)[N+](=O)[O-]
InChI
InChI=1S/C22H27Br2N5O5/c1-4-28(8-9-34-11-10-33-5-2)16-6-7-20(21(14-16)25-15(3)30)26-27-22-18(23)12-17(29(31)32)13-19(22)24/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,25,30)/b27-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H27Br2N5O5
Molecular Weight 599.04
AlogP 7.02
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 122.15
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 65208-31-3
NORMAN SUSDAT
PubChem 103326
ChemSpider 93301.0