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 22:30:03 UTC |
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Update Date | 2021-09-26 22:53:54 UTC |
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HMDB ID | HMDB0245431 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,3,4,5,6-Pentafluorobenzamide |
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Description | 2,3,4,5,6-Pentafluorobenzamide, also known as pentafluorobenzene-1-carboximidate, belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring. Based on a literature review very few articles have been published on 2,3,4,5,6-Pentafluorobenzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3,4,5,6-pentafluorobenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3,4,5,6-Pentafluorobenzamide 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(=N)C1=C(F)C(F)=C(F)C(F)=C1F InChI=1S/C7H2F5NO/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H2,13,14) |
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Synonyms | Value | Source |
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Pentafluorobenzene-1-carboximidate | HMDB | Pentafluorobenzamide | HMDB |
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Chemical Formula | C7H2F5NO |
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Average Molecular Weight | 211.091 |
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Monoisotopic Molecular Weight | 211.005654503 |
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IUPAC Name | pentafluorobenzene-1-carboximidic acid |
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Traditional Name | pentafluorobenzenecarboximidic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=N)C1=C(F)C(F)=C(F)C(F)=C1F |
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InChI Identifier | InChI=1S/C7H2F5NO/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H2,13,14) |
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InChI Key | WPWWHXPRJFDTTJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of 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 | 4-halobenzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - 4-halobenzoic acid or derivatives
- 3-halobenzoic acid or derivatives
- 2-halobenzoic acid or derivatives
- Benzamide
- Benzoyl
- Fluorobenzene
- Halobenzene
- Aryl fluoride
- Aryl halide
- Vinylogous halide
- Carboxamide group
- Primary carboxylic acid amide
- Carboxylic acid derivative
- Organofluoride
- Organohalogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen 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 | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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2,3,4,5,6-Pentafluorobenzamide | OC(=N)C1=C(F)C(F)=C(F)C(F)=C1F | 1681.6 | Standard polar | 33892256 | 2,3,4,5,6-Pentafluorobenzamide | OC(=N)C1=C(F)C(F)=C(F)C(F)=C1F | 1115.9 | Standard non polar | 33892256 | 2,3,4,5,6-Pentafluorobenzamide | OC(=N)C1=C(F)C(F)=C(F)C(F)=C1F | 1321.5 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2,3,4,5,6-Pentafluorobenzamide,2TMS,isomer #1 | C[Si](C)(C)N=C(O[Si](C)(C)C)C1=C(F)C(F)=C(F)C(F)=C1F | 1300.3 | Semi standard non polar | 33892256 | 2,3,4,5,6-Pentafluorobenzamide,2TMS,isomer #1 | C[Si](C)(C)N=C(O[Si](C)(C)C)C1=C(F)C(F)=C(F)C(F)=C1F | 1299.8 | Standard non polar | 33892256 | 2,3,4,5,6-Pentafluorobenzamide,2TMS,isomer #1 | C[Si](C)(C)N=C(O[Si](C)(C)C)C1=C(F)C(F)=C(F)C(F)=C1F | 1418.2 | Standard polar | 33892256 | 2,3,4,5,6-Pentafluorobenzamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=C(F)C(F)=C(F)C(F)=C1F | 1782.0 | Semi standard non polar | 33892256 | 2,3,4,5,6-Pentafluorobenzamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=C(F)C(F)=C(F)C(F)=C1F | 1684.0 | Standard non polar | 33892256 | 2,3,4,5,6-Pentafluorobenzamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=C(F)C(F)=C(F)C(F)=C1F | 1699.1 | Standard polar | 33892256 |
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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 - 2,3,4,5,6-Pentafluorobenzamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-01ox-2950000000-19fc726c6743d6eaedb3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4,5,6-Pentafluorobenzamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4,5,6-Pentafluorobenzamide GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4,5,6-Pentafluorobenzamide GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4,5,6-Pentafluorobenzamide GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,4,5,6-Pentafluorobenzamide GC-MS (TBDMS_1_2) - 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 - 2,3,4,5,6-Pentafluorobenzamide 10V, Positive-QTOF | splash10-03di-0090000000-657871c0429790ecf46e | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentafluorobenzamide 20V, Positive-QTOF | splash10-03dl-0690000000-b660376dc8515be45325 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentafluorobenzamide 40V, Positive-QTOF | splash10-0006-0920000000-dbe4fd61edbe3251ab35 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentafluorobenzamide 10V, Negative-QTOF | splash10-0a4i-0190000000-05bf47bf5782b61a659a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentafluorobenzamide 20V, Negative-QTOF | splash10-0a4i-1290000000-d255ddb2f9f16ef13eef | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentafluorobenzamide 40V, Negative-QTOF | splash10-014l-4900000000-898b8af0ba3d9c4c0c5d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentafluorobenzamide 10V, Positive-QTOF | splash10-03di-0090000000-020d7f265ebb5c46bc9b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentafluorobenzamide 20V, Positive-QTOF | splash10-03di-0090000000-020d7f265ebb5c46bc9b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentafluorobenzamide 40V, Positive-QTOF | splash10-03di-0190000000-45c6be5bd9de73824e0d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentafluorobenzamide 10V, Negative-QTOF | splash10-0a4i-0090000000-52e9687aebbf9329cfcc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentafluorobenzamide 20V, Negative-QTOF | splash10-0a4i-0090000000-52e9687aebbf9329cfcc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,4,5,6-Pentafluorobenzamide 40V, Negative-QTOF | splash10-0a4i-0290000000-3b714b98ee065ca508c1 | 2021-10-12 | Wishart Lab | View Spectrum |
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