Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2069157

Structure

InChI Key INEGGYCDKNFPJG-UHFFFAOYSA-N
Smiles CC(=O)OCCOCCNc1c2ccccc2c(cc1)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C22H20BrN5O7/c1-14(29)35-11-10-34-9-8-24-19-6-7-20(17-5-3-2-4-16(17)19)25-26-22-18(23)12-15(27(30)31)13-21(22)28(32)33/h2-7,12-13,24H,8-11H2,1H3/b26-25+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H20Br1N5O7
Molecular Weight 545.05
AlogP 5.83
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 158.56
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 57119-83-2
NORMAN SUSDAT
PubChem 92669
ChemSpider 83652.0