Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6069036

Structure

InChI Key AKGBLCAZNYPAGT-UHFFFAOYSA-N
Smiles CC(=O)OCCN(CCOC(=O)C)c1ccc(cc1)N=Nc1c(Br)cc(cc1Br)[N+](=O)[O-]
InChI
InChI=1S/C20H20Br2N4O6/c1-13(27)31-9-7-25(8-10-32-14(2)28)16-5-3-15(4-6-16)23-24-20-18(21)11-17(26(29)30)12-19(20)22/h3-6,11-12H,7-10H2,1-2H3/b24-23+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20Br2N4O6
Molecular Weight 569.97
AlogP 5.47
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 10.0
Polar Surface Area 123.7
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 55619-18-6
NORMAN SUSDAT
PubChem 108741
ChemSpider 97780.0