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CHEBI:31701 - iobitridol

ChEBI IDCHEBI:31701
ChEBI Nameiobitridol
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 a 3-hydroxy-2-(hydroxymethyl)propanimido at position 5.
Last Modified22 February 2017
DownloadsMolfile
FormulaC20H28I3N3O9
Net Charge0
Average Mass835.168
Monoisotopic Mass834.89597
SMILESCN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I
InChIInChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
InChIKeyYLPBXIKWXNRACS-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)
iobitridol (CHEBI:31701) has role environmental contaminant (CHEBI:78298)
iobitridol (CHEBI:31701) has role radioopaque medium (CHEBI:37338)
iobitridol (CHEBI:31701) has role xenobiotic (CHEBI:35703)
iobitridol (CHEBI:31701) is a benzenedicarboxamide (CHEBI:38800)
iobitridol (CHEBI:31701) is a hexol (CHEBI:37206)
iobitridol (CHEBI:31701) is a organoiodine compound (CHEBI:37142)
IUPAC Name 
N,N'-bis(2,3-dihydroxypropyl)-5-{[3-hydroxy-2-(hydroxymethyl)propanoyl]amino}-2,4,6-triiodo-N,N'-dimethylbenzene-1,3-dicarboxamide
Synonym  Source
N,N'-bis(2,3-dihydroxypropyl)-5-(2-(hydroxymethyl)hydracrylamido)-2,4,6-triiodo-N,N'-dimethylisophthalamideChemIDplus
Manual XrefsDatabases
D01181KEGG DRUG
IobitridolWikipedia
1449DrugCentral
Registry NumbersSources
Reaxys:8178996Reaxys
CAS:136949-58-1ChemIDplus
Citations