Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80915522

Structure

InChI Key DANIXADHBKGCBH-UHFFFAOYSA-N
Smiles O=C(OCC(O)CNCCNCCNCCN)C(C)(CCCCCCCCC)CCCCCCCCC
InChI
InChI=1/C30H64N4O3/c1-4-6-8-10-12-14-16-18-30(3,19-17-15-13-11-9-7-5-2)29(36)37-27-28(35)26-34-25-24-33-23-22-32-21-20-31/h28,32-35H,4-27,31H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H64N4O3
Molecular Weight 528.5
AlogP 4.91
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 29.0
Polar Surface Area 108.64
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 94442-08-7
NORMAN SUSDAT
PubChem 16206129