Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7072882

Structure

InChI Key YAVXXWFSPXTPCW-UHFFFAOYSA-N
Smiles CCOC(=O)c1cc(Br)c(N=Nc2ccc(cc2C)N(CCO)CCO)c(c1)[N+](=O)[O-]
InChI
InChI=1S/C20H23BrN4O6/c1-3-31-20(28)14-11-16(21)19(18(12-14)25(29)30)23-22-17-5-4-15(10-13(17)2)24(6-8-26)7-9-27/h4-5,10-12,26-27H,3,6-9H2,1-2H3/b23-22+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23Br1N4O6
Molecular Weight 494.08
AlogP 4.05
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 137.86
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 82760-43-8
NORMAN SUSDAT
PubChem 150016
ChemSpider 132241.0