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CHEBI:31709 - iohexol

ChEBI IDCHEBI:31709
ChEBI Nameiohexol
Stars
DefinitionA 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.
Last Modified22 February 2017
DownloadsMolfile
FormulaC19H26I3N3O9
Net Charge0
Average Mass821.141
Monoisotopic Mass820.88032
SMILESCC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
InChIInChI=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)
InChIKeyNTHXOOBQLCIOLC-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
environmental contaminant  Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Role:
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:
radioopaque medium  A substance having the property of absorbing, and therefore being opaque to, electromagnetic radiation, particularly X-rays.
ChEBI Ontology
Outgoing Relation(s)
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  Source
iohexolKEGG DRUG
iohexolumChemIDplus
Synonym  Source
N,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-2,4,6-triiodoisophthalamideChemIDplus
Manual XrefsDatabases
D01817KEGG DRUG
IohexolWikipedia
LSM-5095LINCS
1461DrugCentral
Registry NumbersSources
Reaxys:2406632Reaxys
CAS:66108-95-0KEGG DRUG
CAS:66108-95-0ChemIDplus
Citations