Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10187917

Structure

InChI Key RQQMIZDGUOQXIQ-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCCCCCOCN(COC)c1nc(nc(n1)N(COC)COC)N(COC)COC
InChI
InChI=1S/C32H64N6O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44-29-38(28-43-6)32-34-30(36(24-39-2)25-40-3)33-31(35-32)37(26-41-4)27-42-5/h7-29H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H64N6O6
Molecular Weight 628.49
AlogP 6.55
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 32.0
Polar Surface Area 103.77
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 34346-37-7
NORMAN SUSDAT
PubChem 118650
ChemSpider 106028.0