Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3069229

Structure

InChI Key BUXMFCOMCSLYMY-UHFFFAOYSA-N
Smiles OCCN(CCO)c1cc(Cl)c(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C16H16Cl2N4O4/c17-13-9-11(21(5-7-23)6-8-24)1-3-15(13)19-20-16-4-2-12(22(25)26)10-14(16)18/h1-4,9-10,23-24H,5-8H2/b20-19+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16Cl2N4O4
Molecular Weight 398.05
AlogP 4.11
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 111.56
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 58104-46-4
NORMAN SUSDAT
PubChem 93955
ChemSpider 84795.0