Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10885441

Structure

InChI Key BBFOCPUTMUUPRR-UHFFFAOYSA-N
Smiles O=C(OCC[NH2+]C(CCO)CCO)CCCCCCCCCCCCCCCCC.O=S(=O)([O-])OC
InChI
InChI=1/C25H51NO4.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)30-23-20-26-24(18-21-27)19-22-28;1-5-6(2,3)4/h24,26-28H,2-23H2,1H3;1H3,(H,2,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H51NO4
Molecular Weight 541.36
AlogP 4.95
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 25.0
Polar Surface Area 142.39
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 28706-44-7
NORMAN SUSDAT