DIATRIZOIC ACID

Search structure
Synonyms:
Status: Approved (1954)
Entry Type: Small molecule
Molecule Category: Parent
ATC: V08AA01
UNII: 5UVC90J1LK

Structure
InChI Key YVPYQUNUQOZFHG-UHFFFAOYSA-N
Smile CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
InChI
InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9I3N2O4
Molecular Weight 613.92
AlogP 3.12
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 95.5
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEBI 53691
ChEMBL CHEMBL1201220
DrugBank DB00271
DrugCentral 851
EPA CompTox DTXSID0044521
FDA SRS 5UVC90J1LK
Human Metabolome Database HMDB0014416
PharmGKB PA449281
SureChEMBL SCHEMBL8508
ZINC ZINC000004097476
CONTENTS