Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10891628

Structure

InChI Key ACQHZORIRZCPLG-UHFFFAOYSA-N
Smiles CC(O)CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1
InChI
InChI=1S/C15H17Cl2N3O3/c1-10(21)4-12-6-22-15(23-12,7-20-9-18-8-19-20)13-3-2-11(16)5-14(13)17/h2-3,5,8-10,12,21H,4,6-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H17Cl2N3O3
Molecular Weight 357.06
AlogP 2.62
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 69.4
Heavy Atoms 23.0

Cross References

Resources Reference
NORMAN SUSDAT