Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70891629

Structure

InChI Key GZZNFYOGUUPAEU-UHFFFAOYSA-N
Smiles OCCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl
InChI
InChI=1S/C15H17Cl2N3O3/c16-11-3-4-13(14(17)6-11)15(8-20-10-18-9-19-20)22-7-12(23-15)2-1-5-21/h3-4,6,9-10,12,21H,1-2,5,7-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H17Cl2N3O3
Molecular Weight 357.06
AlogP 2.63
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 69.4
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 104390-58-1
NORMAN SUSDAT
PubChem 90950468
ChemSpider 71044314.0