Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 03F36JH21U
EPA CompTox DTXSID40179926

Structure

InChI Key QTRALMGDQMIVFF-UHFFFAOYSA-N
Smiles CCOCCN(Cc1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1)C(=O)C(Cl)Cl
InChI
InChI=1S/C19H20Cl2N2O5/c1-2-27-12-11-22(19(24)18(20)21)13-14-3-7-16(8-4-14)28-17-9-5-15(6-10-17)23(25)26/h3-10,18H,2,11-13H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20Cl2N2O5
Molecular Weight 426.07
AlogP 4.56
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 81.91
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 25287-60-9
NORMAN SUSDAT
FDA SRS 03F36JH21U
PubChem 65718
ChemSpider 59142.0