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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1651905
CHEMBL1651905
Compound Name IOTROXIC ACID
ChEMBL Synonyms SH 213 AB | IOTROXIC ACID
Max Phase 0
Trade Names
Molecular Formula C22H18I6N2O9

Additional synonyms for CHEMBL1651905 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1c(I)cc(I)c(NC(=O)COCCOCCOCC(=O)Nc2c(I)cc(I)c(C(=O)O) ...
Download SMILES
Standard InChI InChI=1S/C22H18I6N2O9/c23-9-5-11(25)19(17(27)15(9)21(33)34)2 ...
Download InChI
Standard InChI Key JXMIBUGMYLQZGO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1651905

Molecule Features

CHEMBL1651905 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov IOTROXIC ACID
The Cochrane Collaboration IOTROXIC ACID

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
1215.8 1215.5281 - - - -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
- - - - - -


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - - - - - -0

Structural Alerts

There are no structural alerts for CHEMBL1651905

Compound Cross References

ATC V - VARIOUS
V08 - CONTRAST MEDIA
V08A - X-RAY CONTRAST MEDIA, IODINATED
V08AC - Watersoluble, hepatotropic X-ray contrast media
V08AC02 - iotroxic acid

ChemSpider ChemSpider:JXMIBUGMYLQZGO-UHFFFAOYSA-N
PubChem SID: 144206809

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1651905



ACToR 51022-74-3
ChEBI 31716
DrugBank DB08945
DrugCentral 3991
EPA CompTox Dashboard DTXSID3048782
FDA SRS 84C5PTP9X6
IBM Patent System 41A6F463ACFD753DFAD2E7A54D78D9EB
Nikkaji J21.233D
PubChem 3740
PubChem: Thomson Pharma 15065501
SureChEMBL SCHEMBL38038

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/JXMIBUGMYLQZGO-UHFFFAOYSA-N spacer
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