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 23:26:46 UTC |
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Update Date | 2021-09-26 22:55:29 UTC |
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HMDB ID | HMDB0246425 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Fluorobenzoic acid |
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Description | 4-fluorobenzoic acid, also known as p-fluorobenzoate, belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. 4-fluorobenzoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on 4-fluorobenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-fluorobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Fluorobenzoic 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 | InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) |
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Synonyms | Value | Source |
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p-Fluorobenzoic acid | ChEBI | Para-fluorobenzoic acid | ChEBI | p-Fluorobenzoate | Generator | Para-fluorobenzoate | Generator | 4-Fluorobenzoate | Generator | 4-Fluorobenzoic acid, 18F-labeled | MeSH | 4-Fluorobenzoic acid, anhydride | MeSH | 4-Fluorobenzoic acid, copper (+1) salt | MeSH | 4-Fluorobenzoic acid, monosodium salt | MeSH | 4-Fluorobenzoic acid, potassium salt | MeSH | 4-Fluorobenzoic acid, ion(1-) | MeSH | 4-Fluorobenzoic acid, copper (+2) salt dihydrate | MeSH | 4-Fluorobenzoic acid, silver (+1) salt | MeSH | 4-Fluorobenzoic acid, copper (+2) salt | MeSH |
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Chemical Formula | C7H5FO2 |
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Average Molecular Weight | 140.113 |
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Monoisotopic Molecular Weight | 140.027357564 |
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IUPAC Name | 4-fluorobenzoic acid |
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Traditional Name | 4-fluorobenzoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=CC=C(F)C=C1 |
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InChI Identifier | InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) |
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InChI Key | BBYDXOIZLAWGSL-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 | - 4-halobenzoic acid or derivatives
- 4-halobenzoic acid
- Halobenzoic acid
- Benzoic acid
- Benzoyl
- Halobenzene
- Fluorobenzene
- Aryl halide
- Aryl fluoride
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organofluoride
- Organohalogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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 - 4-Fluorobenzoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dl-6900000000-3e93437aa8f35aa295b1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Fluorobenzoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Fluorobenzoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Fluorobenzoic 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 - 4-Fluorobenzoic acid 10V, Positive-QTOF | splash10-006x-0900000000-55ca8fc10a5b8a3865a1 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 20V, Positive-QTOF | splash10-00di-0900000000-a52a24fe70c58610a024 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 40V, Positive-QTOF | splash10-00e9-9700000000-c99f573ae716c0083a4f | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 10V, Negative-QTOF | splash10-000i-3900000000-934580f9818b2a0dae46 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 20V, Negative-QTOF | splash10-000b-9500000000-0dffb0b6a3589a55756d | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 40V, Negative-QTOF | splash10-0002-9100000000-3f1c0eaee7c4b47a1e50 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 10V, Positive-QTOF | splash10-0006-0900000000-d3767733cd46cf0e25e6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 20V, Positive-QTOF | splash10-00di-0900000000-c7bf538789e9dc6c053b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 40V, Positive-QTOF | splash10-00dj-9700000000-3f4a59fad42ebcd494b9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 10V, Negative-QTOF | splash10-000b-9500000000-a41ff4a93435581638a8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 20V, Negative-QTOF | splash10-0002-9100000000-f9b02e694ba26c87e0c0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Fluorobenzoic acid 40V, Negative-QTOF | splash10-014j-9000000000-46f73ba1577e0d4bc003 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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