Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:30:20 UTC |
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Update Date | 2021-09-26 22:53:54 UTC |
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HMDB ID | HMDB0245436 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,3,5-Triiodobenzoic acid |
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Description | 2,3,5-Triiodobenzoic acid, also known as TIBA or acide 2,3,5-triiodobenzoique, belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. Based on a literature review a significant number of articles have been published on 2,3,5-Triiodobenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3,5-triiodobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3,5-Triiodobenzoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | OC(=O)C1=C(I)C(I)=CC(I)=C1 InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) |
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Synonyms | Value | Source |
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2,3,5-TIBA | ChEBI | 2,3,5-Tri-iodobenzoic acid | ChEBI | Acide 2,3,5-triiodobenzoique | ChEBI | Floraltone | ChEBI | NSC 2582 | ChEBI | Regim-8 | ChEBI | TIBA | ChEBI | Triiodobenzoic acid | ChEBI | 2,3,5-Tri-iodobenzoate | Generator | Triiodobenzoate | Generator | 2,3,5-Triiodobenzoate | Generator | 2,3,5-Triiodobenzoic acid, ammonia salt | HMDB | 2,3,5-Triiodobenzoic acid, 14C-labeled | HMDB | 2,3,5-Triiodobenzoic acid, sodium salt | HMDB | 2,3,5-Triiodobenzoic acid, potassium salt | HMDB |
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Chemical Formula | C7H3I3O2 |
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Average Molecular Weight | 499.8109 |
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Monoisotopic Molecular Weight | 499.7267096 |
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IUPAC Name | 2,3,5-triiodobenzoic acid |
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Traditional Name | 2,3,5-triiodobenzoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=C(I)C(I)=CC(I)=C1 |
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InChI Identifier | InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) |
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InChI Key | ZMZGFLUUZLELNE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. |
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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 | Benzoic acids and derivatives |
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Direct Parent | Halobenzoic acids |
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Alternative Parents | |
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Substituents | - Halobenzoic acid
- 3-halobenzoic acid
- 2-halobenzoic acid
- 3-halobenzoic acid or derivatives
- 2-halobenzoic acid or derivatives
- Benzoic acid
- 1-carboxy-2-haloaromatic compound
- Benzoyl
- Halobenzene
- Iodobenzene
- Aryl halide
- Aryl iodide
- Vinylogous halide
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organoiodide
- Organohalogen compound
- Organic oxide
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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 | Not Available |
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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 | Not Available | Not Available | LogP | Not Available | 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 - 2,3,5-Triiodobenzoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-000t-0102900000-0a5706f29c6658c0a98c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,5-Triiodobenzoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,5-Triiodobenzoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,5-Triiodobenzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 2,3,5-Triiodobenzoic acid 10V, Positive-QTOF | splash10-0udi-0000090000-43fb6fd0eb269dca93e5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 20V, Positive-QTOF | splash10-0udi-0000090000-436e16a54aa0cbb7b7aa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 40V, Positive-QTOF | splash10-0pb9-1000940000-2f456d081e6f0bac6444 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 10V, Negative-QTOF | splash10-0002-0000900000-71fb881992ff14c45bea | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 20V, Negative-QTOF | splash10-0f6t-0000900000-ee88ae06040dd17cc53a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 40V, Negative-QTOF | splash10-0udj-0000900000-d7e9bb8c7c6963c70da4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 10V, Positive-QTOF | splash10-001i-0000920000-f2132d5a9b2fd9374f5d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 20V, Positive-QTOF | splash10-001i-0000940000-d51abcd50ae00dc75f73 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 40V, Positive-QTOF | splash10-001i-0000900000-d9a9a30bb8d925340f0a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 10V, Negative-QTOF | splash10-0002-0000900000-ecd88b98226a57c02884 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 20V, Negative-QTOF | splash10-0udi-0000900000-90fbdd12a4510fabd5ee | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 40V, Negative-QTOF | splash10-0udi-0000900000-90fbdd12a4510fabd5ee | 2021-10-12 | Wishart Lab | View Spectrum |
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