CHEBI:31709 - iohexol

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ChEBI Name iohexol
ChEBI ID CHEBI:31709
Definition A benzenedicarboxamide compound having N-(2,3-dihydroxypropyl)carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an N-(2,3-dihydroxypropyl)acetamido group at the 5-position.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C19H26I3N3O9
Net Charge 0
Average Mass 821.13790
Monoisotopic Mass 820.880
InChI InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
InChIKey NTHXOOBQLCIOLC-UHFFFAOYSA-N
SMILES CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
Roles Classification
Chemical Role(s): environmental contaminant
Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Role(s): xenobiotic
A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
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 iohexol (CHEBI:31709) has role environmental contaminant (CHEBI:78298)
iohexol (CHEBI:31709) has role radioopaque medium (CHEBI:37338)
iohexol (CHEBI:31709) has role xenobiotic (CHEBI:35703)
iohexol (CHEBI:31709) is a benzenedicarboxamide (CHEBI:38800)
iohexol (CHEBI:31709) is a organoiodine compound (CHEBI:37142)
IUPAC Name
5-[acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
INNs Sources
iohexol KEGG DRUG
iohexolum ChemIDplus
Synonym Source
N,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-2,4,6-triiodoisophthalamide ChemIDplus
Manual Xrefs Databases
1461 DrugCentral
D01817 KEGG DRUG
Iohexol Wikipedia
LSM-5095 LINCS
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Registry Numbers Types Sources
2406632 Reaxys Registry Number Reaxys
2406632 Beilstein Registry Number Beilstein
66108-95-0 CAS Registry Number KEGG DRUG
66108-95-0 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
15206581 PubMed citation Europe PMC
19359533 PubMed citation Europe PMC
23847035 PubMed citation Europe PMC
24516530 PubMed citation Europe PMC
24752695 PubMed citation Europe PMC
Last Modified
22 February 2017