Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 12:11:36 UTC |
---|
Update Date | 2022-11-23 22:13:43 UTC |
---|
HMDB ID | HMDB0253524 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Iododiflunisal |
---|
Description | 2',4'-difluoro-4-hydroxy-5-iodo-[1,1'-biphenyl]-3-carboxylic acid belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on 2',4'-difluoro-4-hydroxy-5-iodo-[1,1'-biphenyl]-3-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iododiflunisal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iododiflunisal 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. |
---|
Structure | OC(=O)C1=C(O)C(I)=CC(=C1)C1=C(F)C=C(F)C=C1 InChI=1S/C13H7F2IO3/c14-7-1-2-8(10(15)5-7)6-3-9(13(18)19)12(17)11(16)4-6/h1-5,17H,(H,18,19) |
---|
Synonyms | Value | Source |
---|
2',4'-Difluoro-4-hydroxy-5-iodo-[1,1'-biphenyl]-3-carboxylate | Generator |
|
---|
Chemical Formula | C13H7F2IO3 |
---|
Average Molecular Weight | 376.0942 |
---|
Monoisotopic Molecular Weight | 375.94079392 |
---|
IUPAC Name | 5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoic acid |
---|
Traditional Name | 5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC(=O)C1=C(O)C(I)=CC(=C1)C1=C(F)C=C(F)C=C1 |
---|
InChI Identifier | InChI=1S/C13H7F2IO3/c14-7-1-2-8(10(15)5-7)6-3-9(13(18)19)12(17)11(16)4-6/h1-5,17H,(H,18,19) |
---|
InChI Key | SSYOLLIRAAWGDJ-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Biphenyls and derivatives |
---|
Direct Parent | Biphenyls and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Biphenyl
- Hydroxybenzoic acid
- Halobenzoic acid
- 3-halobenzoic acid
- Halobenzoic acid or derivatives
- 3-halobenzoic acid or derivatives
- Salicylic acid
- Salicylic acid or derivatives
- Benzoic acid or derivatives
- Benzoic acid
- Benzoyl
- 2-halophenol
- 2-iodophenol
- Phenol
- Fluorobenzene
- Iodobenzene
- Halobenzene
- Aryl iodide
- Aryl halide
- Aryl fluoride
- Vinylogous acid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organohalogen compound
- Organofluoride
- Organooxygen compound
- Organoiodide
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
---|
DeepCCS | [M+H]+ | 176.281 | 30932474 | DeepCCS | [M-H]- | 173.923 | 30932474 | DeepCCS | [M-2H]- | 207.053 | 30932474 | DeepCCS | [M+Na]+ | 182.374 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Iododiflunisal GC-MS (Non-derivatized) - 70eV, Positive | splash10-057i-1009000000-e766bf81130ef6b517ed | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Iododiflunisal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Iododiflunisal GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Iododiflunisal GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Iododiflunisal GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Iododiflunisal GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Iododiflunisal GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Iododiflunisal GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iododiflunisal 10V, Positive-QTOF | splash10-056r-0009000000-7be0ac647a4c53a9148e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iododiflunisal 20V, Positive-QTOF | splash10-0a6r-0009000000-b14eb86571e9ec5b237c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iododiflunisal 40V, Positive-QTOF | splash10-0fb9-0249000000-da03ac37ccb0969479dd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iododiflunisal 10V, Negative-QTOF | splash10-0089-0009000000-5ffa168427bb50cb4b8e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iododiflunisal 20V, Negative-QTOF | splash10-001i-0009000000-69c1cd0ff3b6bf96f449 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iododiflunisal 40V, Negative-QTOF | splash10-0ufr-0908000000-5cbdba8c0ef84ecd28b6 | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|