Keyword(s): Human Metabolites
Molecule Category Free-form
UNII T3APV34UE5
EPA CompTox DTXSID80228982

Structure

InChI Key AADKOQARFMAFHR-UHFFFAOYSA-N
Smiles Nc1nc(NCCNc2nc(NCCNc3nc(N)nc(N)n3)nc(N)n2)nc(N)n1
InChI
InChI=1S/C13H22N18/c14-5-23-6(15)26-10(25-5)19-1-3-21-12-29-9(18)30-13(31-12)22-4-2-20-11-27-7(16)24-8(17)28-11/h1-4H2,(H5,14,15,19,23,25,26)(H5,16,17,20,24,27,28)(H4,18,21,22,29,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22N18
Molecular Weight 430.23
AlogP -5.96
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 6.0
Polar Surface Area 310.8
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 78326-97-3
NORMAN SUSDAT
FDA SRS T3APV34UE5
PubChem 11970649
ChemSpider 10144032.0