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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2110615
CHEMBL2110615
Compound Name IODOPYRACET
ChEMBL Synonyms IODOPYRACET I 125 | DIODONE | IODOPYRACET I 131 | DIODRAST | IODOPYRACET
Max Phase 0
Trade Names
Molecular Formula C7H5I2NO3

Additional synonyms for CHEMBL2110615 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CN1C=C(I)C(=O)C(=C1)I
Standard InChI InChI=1S/C7H5I2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H ...
Download InChI
Standard InChI Key PVBALTLWZVEAIO-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2110615

Molecule Features

CHEMBL2110615 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y 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 IODOPYRACET
The Cochrane Collaboration IODOPYRACET

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
404.9 404.8359 1.14 2 59.3 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.6 - -.29 -3.88 1 13 0.75

Structural Alerts

There are 6 structural alerts for CHEMBL2110615. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V08 - CONTRAST MEDIA
V08A - X-RAY CONTRAST MEDIA, IODINATED
V08AA - Watersoluble, nephrotropic, high osmolar X-ray contrast media
V08AA10 - diodone

ChemSpider ChemSpider:PVBALTLWZVEAIO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2110615



ACToR 101-29-1
ChEBI 141062
eMolecules 672925
EPA CompTox Dashboard DTXSID7043794
FDA SRS NLX9TZ649P
IBM Patent System 942ED71334C4543C8418205A9078DDB3
Mcule MCULE-6565498896
MolPort MolPort-000-517-628
Nikkaji J11.532K
PubChem 9304
PubChem: Thomson Pharma 103804492
SureChEMBL SCHEMBL468504
ZINC ZINC000003830941

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