Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8071512

Structure

InChI Key BDAQFSJXVZDVGC-UHFFFAOYSA-N
Smiles CC(=O)OCCN(CCOC(=O)C)c1cc(C)c(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C21H23ClN4O6/c1-14-12-17(25(8-10-31-15(2)27)9-11-32-16(3)28)4-6-20(14)23-24-21-7-5-18(26(29)30)13-19(21)22/h4-7,12-13H,8-11H2,1-3H3/b24-23+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23Cl1N4O6
Molecular Weight 462.13
AlogP 4.9
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 68413-42-3
NORMAN SUSDAT
PubChem 110205
ChemSpider 98954.0