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CHEBI:59733 - amidotrizoic acid dihydrate

ChEBI IDCHEBI:59733
ChEBI Nameamidotrizoic acid dihydrate
Stars
DefinitionThe dihydrate form of amidotrizoic acid. Both the dihydrate and the anhydrous form are used as X-ray contrast media.
Last Modified13 July 2010
SubmitterGareth Owen
DownloadsMolfile
FormulaC11H9I3N2O4.2H2O
Net Charge0
Average Mass649.945
Monoisotopic Mass649.79078
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.O.O
InChIInChI=1S/C11H9I3N2O4.2H2O/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);2*1H2
InChIKeyJHQKUXXJPHSPOL-UHFFFAOYSA-N
Roles Classification
Application:
radioopaque medium  A substance having the property of absorbing, and therefore being opaque to, electromagnetic radiation, particularly X-rays.
ChEBI Ontology
Outgoing Relation(s)
amidotrizoic acid dihydrate (CHEBI:59733) has part amidotrizoic acid (CHEBI:53691)
amidotrizoic acid dihydrate (CHEBI:59733) has role radioopaque medium (CHEBI:37338)
amidotrizoic acid dihydrate (CHEBI:59733) is a hydrate (CHEBI:35505)
IUPAC Name 
3,5-diacetamido-2,4,6-triiodobenzoic acid—water (1/2)
Synonyms  Source
3,5-diacetamido-2,4,6-triiodobenzoic acid dihydrateChEBI
3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid dihydrateChEBI
2,4,6-triiodo-3,5-diacetamidobenzoic acid dihydrateChEBI
amidotrizoic acidChEBI
diatrizoic acidChEBI
Manual XrefsDatabases
DB00271DrugBank
Registry NumbersSources
CAS:50978-11-5ChemIDplus