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

Structure

InChI Key WIHNMHCKXOKXHG-UHFFFAOYSA-N
Smiles OC(=O)c1c(I)cc(I)c(NC(=O)CCOCCOCCOCCC(=O)Nc2c(I)cc(I)c(C(O)=O)c2I)c1I
InChI
InChI=1S/C24H22I6N2O9/c25-11-9-13(27)21(19(29)17(11)23(35)36)31-15(33)1-3-39-5-7-41-8-6-40-4-2-16(34)32-22-14(28)10-12(26)18(20(22)30)24(37)38/h9-10H,1-8H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H22I6N2O9
Molecular Weight 1243.56
AlogP 7.42
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 167.47
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 26887-04-7
NORMAN SUSDAT