CHEBI:31718 - ioxaglic acid

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ChEBI Name ioxaglic acid
ChEBI ID CHEBI:31718
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C24H21I6N5O8
Net Charge 0
Average Mass 1268.87910
Monoisotopic Mass 1268.56583
InChI InChI=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)
InChIKey TYYBFXNZMFNZJT-UHFFFAOYSA-N
SMILES CNC(=O)c1c(I)c(N(C)C(C)=O)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(O)=O)c(I)c(C(=O)NCCO)c2I)c1I
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Application(s): radioopaque medium
A substance having the property of absorbing, and therefore being opaque to, electromagnetic radiation, particularly X-rays.
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ChEBI Ontology
Outgoing 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 Sources
acide ioxaglique ChemIDplus
acido ioxaglico ChemIDplus
acidum ioxaglicum ChemIDplus
ioxaglic acid KEGG DRUG
Synonyms Sources
Ioxaglate ChemIDplus
N-(2-Hydroxyethyl)-2,4,6-triiodo-5-(2-(2,4,6-triiodo-3-(N-methylacetamido)-5-(methylcarbamoyl)benzamido)acetamido)isophthalamic acid ChemIDplus
Manual Xrefs Databases
1472 DrugCentral
D01761 KEGG DRUG
Ioxaglic_acid Wikipedia
LSM-3781 LINCS
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Registry Numbers Types Sources
59017-64-0 CAS Registry Number ChemIDplus
59017-64-0 CAS Registry Number KEGG DRUG
8182534 Beilstein Registry Number Beilstein
Citations Waiting for Citations Types Sources
11275812 PubMed citation Europe PMC
15206581 PubMed citation Europe PMC
6511272 PubMed citation Europe PMC
6869056 PubMed citation Europe PMC
Last Modified
22 February 2017