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 23:18:55 UTC |
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Update Date | 2022-09-22 17:44:20 UTC |
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HMDB ID | HMDB0246285 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-(2-Aminoethyl)benzenesulfonyl fluoride |
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Description | 4-(2-Aminoethyl)benzenesulfonyl fluoride, also known as AEBSF or pefabloc, belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Based on a literature review very few articles have been published on 4-(2-Aminoethyl)benzenesulfonyl fluoride. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(2-aminoethyl)benzenesulfonyl fluoride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(2-Aminoethyl)benzenesulfonyl fluoride 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 | NCCC1=CC=C(C=C1)S(F)(=O)=O InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2 |
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Synonyms | Value | Source |
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4-(2-Aminoethyl)benzenesulphonyl fluoride | Generator | 4-beta-Aminoethylbenzolsulfofluoride | HMDB | 4-(2-Aminoethyl) benzenesulfonyl fluoride hydrochloride | HMDB | AEBSF | HMDB | Pefabloc | HMDB | 4-(2-Aminoethyl)benzenesulfonylfluoride | HMDB | 4-(2-Aminoethyl)benzene-1-sulphonyl fluoride | HMDB |
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Chemical Formula | C8H10FNO2S |
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Average Molecular Weight | 203.234 |
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Monoisotopic Molecular Weight | 203.041627464 |
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IUPAC Name | 4-(2-aminoethyl)benzene-1-sulfonyl fluoride |
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Traditional Name | aebsf |
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CAS Registry Number | Not Available |
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SMILES | NCCC1=CC=C(C=C1)S(F)(=O)=O |
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InChI Identifier | InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2 |
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InChI Key | MGSKVZWGBWPBTF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. |
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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 | Phenethylamines |
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Direct Parent | Phenethylamines |
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Alternative Parents | |
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Substituents | - Phenethylamine
- Benzenesulfonyl group
- 2-arylethylamine
- Aralkylamine
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl fluoride
- Sulfonyl halide
- Sulfonyl
- Organonitrogen compound
- Primary aliphatic amine
- Organopnictogen compound
- Primary amine
- Organic nitrogen compound
- Organosulfur compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Amine
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-(2-Aminoethyl)benzenesulfonyl fluoride,1TMS,isomer #1 | C[Si](C)(C)NCCC1=CC=C(S(=O)(=O)F)C=C1 | 1912.8 | Semi standard non polar | 33892256 | 4-(2-Aminoethyl)benzenesulfonyl fluoride,1TMS,isomer #1 | C[Si](C)(C)NCCC1=CC=C(S(=O)(=O)F)C=C1 | 1819.5 | Standard non polar | 33892256 | 4-(2-Aminoethyl)benzenesulfonyl fluoride,1TMS,isomer #1 | C[Si](C)(C)NCCC1=CC=C(S(=O)(=O)F)C=C1 | 2246.5 | Standard polar | 33892256 | 4-(2-Aminoethyl)benzenesulfonyl fluoride,2TMS,isomer #1 | C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)F)C=C1)[Si](C)(C)C | 2031.1 | Semi standard non polar | 33892256 | 4-(2-Aminoethyl)benzenesulfonyl fluoride,2TMS,isomer #1 | C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)F)C=C1)[Si](C)(C)C | 2039.2 | Standard non polar | 33892256 | 4-(2-Aminoethyl)benzenesulfonyl fluoride,2TMS,isomer #1 | C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)F)C=C1)[Si](C)(C)C | 2165.5 | Standard polar | 33892256 | 4-(2-Aminoethyl)benzenesulfonyl fluoride,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCCC1=CC=C(S(=O)(=O)F)C=C1 | 2146.1 | Semi standard non polar | 33892256 | 4-(2-Aminoethyl)benzenesulfonyl fluoride,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCCC1=CC=C(S(=O)(=O)F)C=C1 | 2040.2 | Standard non polar | 33892256 | 4-(2-Aminoethyl)benzenesulfonyl fluoride,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCCC1=CC=C(S(=O)(=O)F)C=C1 | 2328.2 | Standard polar | 33892256 | 4-(2-Aminoethyl)benzenesulfonyl fluoride,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)F)C=C1)[Si](C)(C)C(C)(C)C | 2521.1 | Semi standard non polar | 33892256 | 4-(2-Aminoethyl)benzenesulfonyl fluoride,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)F)C=C1)[Si](C)(C)C(C)(C)C | 2472.8 | Standard non polar | 33892256 | 4-(2-Aminoethyl)benzenesulfonyl fluoride,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)F)C=C1)[Si](C)(C)C(C)(C)C | 2317.6 | 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 - 4-(2-Aminoethyl)benzenesulfonyl fluoride GC-MS (Non-derivatized) - 70eV, Positive | splash10-00si-7900000000-f8fa0f8edb7d9f719cf2 | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 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 - 4-(2-Aminoethyl)benzenesulfonyl fluoride 10V, Positive-QTOF | splash10-0udr-0960000000-ac1dc77a62e7e693cfd9 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 20V, Positive-QTOF | splash10-0f79-1910000000-782b34e6b14f767f06cc | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 40V, Positive-QTOF | splash10-0udi-8900000000-a9dcb713a89e9ace5ddf | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 10V, Negative-QTOF | splash10-0udi-0090000000-9abcce46722c5809735e | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 20V, Negative-QTOF | splash10-0udi-2190000000-98a17384f1d8430e46cc | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 40V, Negative-QTOF | splash10-001i-9200000000-2e253fa081c79b9cb23b | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 10V, Positive-QTOF | splash10-0udi-0390000000-58012f5deb6f9885806f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 20V, Positive-QTOF | splash10-0udi-1960000000-961ddbdc076d60f96ccc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 40V, Positive-QTOF | splash10-00kf-9200000000-edb9eea626f5a8366f24 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 10V, Negative-QTOF | splash10-0udi-0090000000-04e800ff623fef76385c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 20V, Negative-QTOF | splash10-0udi-0090000000-2c03a49b1751a2cb1116 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2-Aminoethyl)benzenesulfonyl fluoride 40V, Negative-QTOF | splash10-001i-9200000000-b9a167c4a884fd23dac6 | 2021-10-12 | Wishart Lab | View Spectrum |
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