Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:51 UTC |
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Update Date | 2022-03-07 02:51:56 UTC |
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HMDB ID | HMDB0015318 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Iophendylate |
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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'. |
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Structure | CCOC(=O)CCCCCCCCC(C)C1=CC=CC=C1I 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 |
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Synonyms | Value | Source |
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Iophendylic acid | Generator | Isophendylate | HMDB | Maiodil | HMDB | Myodil | HMDB | Ethiodan | HMDB | Iofendylate | HMDB | Ioglunide | HMDB | Panthopaque | HMDB | Iodophendylate | HMDB | Ethyl 10-(2-iodophenyl)undecanoic acid | HMDB |
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Chemical Formula | C19H29IO2 |
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Average Molecular Weight | 416.3368 |
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Monoisotopic Molecular Weight | 416.121223592 |
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IUPAC Name | ethyl 10-(2-iodophenyl)undecanoate |
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Traditional Name | iophendylate |
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CAS Registry Number | 99-79-6 |
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SMILES | CCOC(=O)CCCCCCCCC(C)C1=CC=CC=C1I |
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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 |
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InChI Key | IWRUDYQZPTVTPA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Halobenzenes |
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Direct Parent | Iodobenzenes |
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Alternative Parents | |
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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
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Liquid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 2.5e-05 g/L | Not Available | LogP | 7.7 | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Iophendylate GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-2393000000-c63b6b1c060a30fc786c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Iophendylate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iophendylate 10V, Positive-QTOF | splash10-014i-1136900000-908d7aa49bdf879b6a36 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iophendylate 20V, Positive-QTOF | splash10-00te-4049100000-d9249f50b00af7fb7890 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iophendylate 40V, Positive-QTOF | splash10-000x-9331000000-b93ea3bf748f61553f13 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iophendylate 10V, Negative-QTOF | splash10-014i-2007900000-e9d1ba3553953e569a0e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iophendylate 20V, Negative-QTOF | splash10-014i-5009300000-db5e210428edec304101 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iophendylate 40V, Negative-QTOF | splash10-052g-9014000000-3af47d70f97da690a9a4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iophendylate 10V, Positive-QTOF | splash10-014i-2639800000-14b868e357d7d314e64e | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iophendylate 20V, Positive-QTOF | splash10-008a-4963000000-11c2c8aa5ad03bd9d921 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iophendylate 40V, Positive-QTOF | splash10-001i-4390000000-107b7e745bba4809ff52 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iophendylate 10V, Negative-QTOF | splash10-014i-0002900000-65bad5756c6ad5ec21f2 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iophendylate 20V, Negative-QTOF | splash10-014l-1109000000-00e606d74bce9c6c4a79 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iophendylate 40V, Negative-QTOF | splash10-056u-1974000000-bc21acfcd9f5ef6bc1c4 | 2021-10-11 | Wishart Lab | View Spectrum |
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