Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70891609

Structure

InChI Key UYINZFVHZKRNQK-UHFFFAOYSA-N
Smiles CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=NC=C1O
InChI
InChI=1S/C15H16Cl3N3O3/c1-2-3-20(15(23)21-9-19-8-13(21)22)4-5-24-14-11(17)6-10(16)7-12(14)18/h6-9,22H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16Cl3N3O3
Molecular Weight 391.03
AlogP 4.31
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 67.59
Heavy Atoms 24.0

Cross References

Resources Reference
NORMAN SUSDAT