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Iophendylate

July 24, 2017
Common Name

Iophendylate Description

Iophendylate is a mixture of isomers used as contrast medium, mainly for brain and spinal cord visualization. Iophendylate is a myelographic oil-ester (U.S. Patent 2,348,231). Iophendylate, which was never shown to be safe, was initially introduced for use in small amounts (1-2cc) for locating spinal tumors. It next appeared on the world scene for high volume (12-15cc), routine use, in diagnosing disc herniations. A number of clinicians have published on the dangers of oil myelography. In 1942 Van Wagenen (a neurosurgical colleague of Warrens, at the University of Rochester) identified Iophendylate as causing chemical meningitis in 30 patients where space-displacing masses within the spinal canal were suspected. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Synonyms

Value Source IsophendylateMeSH MaiodilMeSH MyodilMeSH EthiodanMeSH IofendylateMeSH IoglunideMeSH PanthopaqueMeSH IodophendylateMeSH

Chemical Formlia

C19H29IO2 Average Molecliar Weight

416.3368 Monoisotopic Molecliar Weight

416.121223592 IUPAC Name

ethyl 10-(2-iodophenyl)undecanoate Traditional Name

iophendylate CAS Registry Number

99-79-6 SMILES

CCOC(=O)CCCCCCCCC(C)C1=CC=CC=C1I

InChI Identifier

InChI=1S/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3

InChI Key

IWRUDYQZPTVTPA-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene. Kingdom

Chemical entities Super Class

Organic compounds Class

Benzenoids Sub Class

Benzene and substituted derivatives Direct Parent

Iodobenzenes Alternative Parents

  • Fatty acid esters
  • Aryl iodides
  • Carboxylic acid esters
  • Monocarboxylic acids and derivatives
  • Organoiodides
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Fatty acid ester
  • Iodobenzene
  • Aryl halide
  • Aryl iodide
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organoiodide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organohalogen compound
  • Aromatic homomonocyclic compound

    • Molecliar Framework

    Aromatic homomonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Drug

    • Biofunction

  • Contrast Media

    • Application

  • Pharmaceutical

    • Cellliar locations

  • Membrane (predicted from logP)

    • Physical Properties State

    Liquid Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water Solubility2.52e-05 g/LNot Available LogP7.7Not Available

    Predicted Properties

    Property Value Source Water Solubility2.52e-05 mg/mLALOGPS logP6.79ALOGPS logP6.89ChemAxon logS-7.2ALOGPS pKa (Strongest Basic)-7ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area26.3 Å2ChemAxon Rotatable Bond Count12ChemAxon Refractivity101.6 m3·mol-1ChemAxon Polarizability41.29 Å3ChemAxon Number of Rings1ChemAxon Bioavailability0ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Membrane (predicted from logP)

    • Biofluid Locations

  • Blood
  • Urine

    • Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB01187

  • 21059682

    • details UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB01187

  • 21059682

    • details

    Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    DB01187 DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    Not Available KNApSAcK ID

    Not Available Chemspider ID

    2301035 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB15318 Metagene Link

    HMDB15318 METLIN ID

    Not Available PubChem Compound

    3037234 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Difluprednate

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References Not Available

    PMID: 12801232

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