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CHEBI:31718 - ioxaglic acid

Default Structure
ChEBI IDCHEBI:31718
ChEBI Nameioxaglic acid
Stars
DefinitionA benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an acetyl(methyl)amino group at the 5-position.
Last Modified22 February 2017
DownloadsMolfile
FormulaC24H21I6N5O8
Net Charge0
Average Mass1268.883
Monoisotopic Mass1268.56585
SMILESCNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I
InChIInChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)
InChIKeyTYYBFXNZMFNZJT-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
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)
ioxaglic acid (CHEBI:31718) has role radioopaque medium (CHEBI:37338)
ioxaglic acid (CHEBI:31718) is a benzenedicarboxamide (CHEBI:38800)
ioxaglic acid (CHEBI:31718) is a benzoic acids (CHEBI:22723)
ioxaglic acid (CHEBI:31718) is a organoiodine compound (CHEBI:37142)
IUPAC Name 
3-[(N-{3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl}glycyl)amino]-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid
INNs  Source
acide ioxagliqueChemIDplus
acido ioxaglicoChemIDplus
acidum ioxaglicumChemIDplus
ioxaglic acidKEGG DRUG
Synonyms  Source
IoxaglateChemIDplus
N-(2-Hydroxyethyl)-2,4,6-triiodo-5-(2-(2,4,6-triiodo-3-(N-methylacetamido)-5-(methylcarbamoyl)benzamido)acetamido)isophthalamic acidChemIDplus
Manual XrefsDatabases
1472DrugCentral
D01761KEGG DRUG
Ioxaglic_acidWikipedia
LSM-3781LINCS
Registry NumbersSources
Beilstein:8182534Beilstein
CAS:59017-64-0KEGG DRUG
CAS:59017-64-0ChemIDplus
Citations