Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70675800

Structure

InChI Key USZSPRUWTHXRRB-UHFFFAOYSA-N
Smiles CN(CC(O)CO)C(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)NCC(O)CO)c1I
InChI
InChI=1S/C17H22I3N3O7/c1-7(26)22-15-13(19)10(16(29)21-3-8(27)5-24)12(18)11(14(15)20)17(30)23(2)4-9(28)6-25/h8-9,24-25,27-28H,3-6H2,1-2H3,(H,21,29)(H,22,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22I3N3O7
Molecular Weight 760.86
AlogP 1.19
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 166.41
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 76350-28-2
NORMAN SUSDAT
PubChem 46781145
ChemSpider 23976724.0