Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 03:25:35 UTC |
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Update Date | 2022-11-23 21:48:33 UTC |
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HMDB ID | HMDB0248961 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Bensulfuron-Methyl |
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Description | Bensulfuron-methyl, also known as methyl bensulfuron, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review a small amount of articles have been published on Bensulfuron-methyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bensulfuron-methyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bensulfuron-Methyl 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 | COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1 InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22) |
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Synonyms | Value | Source |
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Bensulfuron methyl | ChEBI | Bensulfuron methyl ester | ChEBI | Methyl 2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]methyl]benzoate | ChEBI | Methyl alpha-((4,6-dimethoxypyrimidin-2-yl)ureidosulfonyl)-O-toluate | ChEBI | Methyl alpha-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-O-toluate | ChEBI | Methyl bensulfuron | ChEBI | Bensulphuron methyl | Generator | Bensulphuron methyl ester | Generator | Methyl 2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]methyl]benzoic acid | Generator | Methyl 2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulphonyl]methyl]benzoate | Generator | Methyl 2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulphonyl]methyl]benzoic acid | Generator | Methyl a-((4,6-dimethoxypyrimidin-2-yl)ureidosulfonyl)-O-toluate | Generator | Methyl a-((4,6-dimethoxypyrimidin-2-yl)ureidosulfonyl)-O-toluic acid | Generator | Methyl a-((4,6-dimethoxypyrimidin-2-yl)ureidosulphonyl)-O-toluate | Generator | Methyl a-((4,6-dimethoxypyrimidin-2-yl)ureidosulphonyl)-O-toluic acid | Generator | Methyl alpha-((4,6-dimethoxypyrimidin-2-yl)ureidosulfonyl)-O-toluic acid | Generator | Methyl alpha-((4,6-dimethoxypyrimidin-2-yl)ureidosulphonyl)-O-toluate | Generator | Methyl alpha-((4,6-dimethoxypyrimidin-2-yl)ureidosulphonyl)-O-toluic acid | Generator | Methyl α-((4,6-dimethoxypyrimidin-2-yl)ureidosulfonyl)-O-toluate | Generator | Methyl α-((4,6-dimethoxypyrimidin-2-yl)ureidosulfonyl)-O-toluic acid | Generator | Methyl α-((4,6-dimethoxypyrimidin-2-yl)ureidosulphonyl)-O-toluate | Generator | Methyl α-((4,6-dimethoxypyrimidin-2-yl)ureidosulphonyl)-O-toluic acid | Generator | Methyl a-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-O-toluate | Generator | Methyl a-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-O-toluic acid | Generator | Methyl a-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulphamoyl]-O-toluate | Generator | Methyl a-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulphamoyl]-O-toluic acid | Generator | Methyl alpha-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-O-toluic acid | Generator | Methyl alpha-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulphamoyl]-O-toluate | Generator | Methyl alpha-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulphamoyl]-O-toluic acid | Generator | Methyl α-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-O-toluate | Generator | Methyl α-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-O-toluic acid | Generator | Methyl α-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulphamoyl]-O-toluate | Generator | Methyl α-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulphamoyl]-O-toluic acid | Generator | Methyl bensulphuron | Generator | Bensulphuron-methyl | Generator | Londax | MeSH | 2-((((((4,6-Dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)methyl)benzoic acid methyl ester | MeSH | Methyl bensulfuron, lithium salt | MeSH |
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Chemical Formula | C16H18N4O7S |
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Average Molecular Weight | 410.402 |
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Monoisotopic Molecular Weight | 410.08961964 |
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IUPAC Name | methyl 2-[({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)methyl]benzoate |
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Traditional Name | bensulfuron-methyl (PH7) |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1 |
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InChI Identifier | InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22) |
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InChI Key | XMQFTWRPUQYINF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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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 | Benzoic acid esters |
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Alternative Parents | |
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Substituents | - Benzoate ester
- Benzoyl
- Alkyl aryl ether
- Sulfonylurea
- Pyrimidine
- Heteroaromatic compound
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl
- Methyl ester
- Aminosulfonyl compound
- Carboxylic acid ester
- Carboximidic acid derivative
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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BENSULFURON-METHYL,1TMS,isomer #1 | COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)NC1=NC(OC)=CC(OC)=N1)[Si](C)(C)C | 3216.6 | Semi standard non polar | 33892256 | BENSULFURON-METHYL,1TMS,isomer #1 | COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)NC1=NC(OC)=CC(OC)=N1)[Si](C)(C)C | 3154.7 | Standard non polar | 33892256 | BENSULFURON-METHYL,1TMS,isomer #1 | COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)NC1=NC(OC)=CC(OC)=N1)[Si](C)(C)C | 5458.6 | Standard polar | 33892256 | BENSULFURON-METHYL,1TMS,isomer #2 | COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C | 3198.3 | Semi standard non polar | 33892256 | BENSULFURON-METHYL,1TMS,isomer #2 | COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C | 3216.6 | Standard non polar | 33892256 | BENSULFURON-METHYL,1TMS,isomer #2 | COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C | 5128.5 | Standard polar | 33892256 | BENSULFURON-METHYL,2TMS,isomer #1 | COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C)[Si](C)(C)C | 3212.3 | Semi standard non polar | 33892256 | BENSULFURON-METHYL,2TMS,isomer #1 | COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C)[Si](C)(C)C | 3383.1 | Standard non polar | 33892256 | BENSULFURON-METHYL,2TMS,isomer #1 | COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C)[Si](C)(C)C | 4763.1 | Standard polar | 33892256 | BENSULFURON-METHYL,1TBDMS,isomer #1 | COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)NC1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C | 3445.9 | Semi standard non polar | 33892256 | BENSULFURON-METHYL,1TBDMS,isomer #1 | COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)NC1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C | 3396.5 | Standard non polar | 33892256 | BENSULFURON-METHYL,1TBDMS,isomer #1 | COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)NC1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C | 5344.6 | Standard polar | 33892256 | BENSULFURON-METHYL,1TBDMS,isomer #2 | COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C | 3370.3 | Semi standard non polar | 33892256 | BENSULFURON-METHYL,1TBDMS,isomer #2 | COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C | 3476.4 | Standard non polar | 33892256 | BENSULFURON-METHYL,1TBDMS,isomer #2 | COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C | 5038.6 | Standard polar | 33892256 | BENSULFURON-METHYL,2TBDMS,isomer #1 | COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3615.6 | Semi standard non polar | 33892256 | BENSULFURON-METHYL,2TBDMS,isomer #1 | COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3866.6 | Standard non polar | 33892256 | BENSULFURON-METHYL,2TBDMS,isomer #1 | COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4668.0 | 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 - Bensulfuron-Methyl GC-MS (Non-derivatized) - 70eV, Positive | splash10-066s-2910000000-5bfa26dcc2be77e96ad6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bensulfuron-Methyl 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 - Bensulfuron-Methyl 10V, Positive-QTOF | splash10-03di-0384900000-c4ae14d72d78683f08d9 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 20V, Positive-QTOF | splash10-01q9-0980000000-f681369b0e6f777db5c9 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 40V, Positive-QTOF | splash10-0831-1900000000-7760c6cebf0b482946ea | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 10V, Negative-QTOF | splash10-0pdi-0944800000-ec3bf1bbd00951dc35be | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 20V, Negative-QTOF | splash10-056r-9682100000-a065fedbbbdd0b1d513e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 40V, Negative-QTOF | splash10-056r-9421000000-4fe7da2e8758dbd33ce5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 10V, Positive-QTOF | splash10-06si-0942500000-1d6db5264536ef46ef8a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 20V, Positive-QTOF | splash10-01t9-0967100000-74a7d9398387beb05848 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 40V, Positive-QTOF | splash10-0006-2900000000-19a42029232df76afe94 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 10V, Negative-QTOF | splash10-0a4i-1430900000-6e9b452e744a0e6a5dec | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 20V, Negative-QTOF | splash10-0udi-1900000000-7074650e43f3b662b0fb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 40V, Negative-QTOF | splash10-0udl-7900000000-4d8294f6adc905a8cfa8 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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