Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2070847

Structure

InChI Key IICBEPFOXBFUSV-UHFFFAOYSA-N
Smiles CC(=O)OCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1c(Br)cc(cc1Br)[N+](=O)[O-]
InChI
InChI=1S/C21H22Br2N4O6/c1-13-10-16(26(6-8-32-14(2)28)7-9-33-15(3)29)4-5-20(13)24-25-21-18(22)11-17(27(30)31)12-19(21)23/h4-5,10-12H,6-9H2,1-3H3/b25-24+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22Br2N4O6
Molecular Weight 583.99
AlogP 5.78
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 10.0
Polar Surface Area 123.7
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 67923-46-0
NORMAN SUSDAT
PubChem 106141
ChemSpider 95607.0