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 20:14:33 UTC |
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Update Date | 2021-09-26 23:15:36 UTC |
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HMDB ID | HMDB0258595 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Sulfometuron-methyl |
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Description | sulfometuron methyl 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 significant number of articles have been published on sulfometuron methyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfometuron-methyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfometuron-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=C1S(=O)(=O)NC(=O)NC1=NC(C)=CC(C)=N1 InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21) |
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Synonyms | Value | Source |
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Sulfometuron-methyl | ChEBI | Sulphometuron-methyl | Generator | Sulphometuron methyl | Generator |
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Chemical Formula | C15H16N4O5S |
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Average Molecular Weight | 364.376 |
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Monoisotopic Molecular Weight | 364.084140332 |
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IUPAC Name | methyl 2-({[(4,6-dimethylpyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate |
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Traditional Name | sulfometuron methyl |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(C)=CC(C)=N1 |
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InChI Identifier | InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21) |
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InChI Key | ZDXMLEQEMNLCQG-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 | - Benzenesulfonamide
- Benzoate ester
- Benzenesulfonyl group
- Benzoyl
- 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
- Monocarboxylic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organonitrogen compound
- Organic oxygen compound
- Organooxygen compound
- Organosulfur compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxide
- 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 | | Show more...
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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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Sulfometuron-methyl,1TMS,isomer #1 | COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)NC1=NC(C)=CC(C)=N1)[Si](C)(C)C | 2827.5 | Semi standard non polar | 33892256 | Sulfometuron-methyl,1TMS,isomer #1 | COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)NC1=NC(C)=CC(C)=N1)[Si](C)(C)C | 2794.6 | Standard non polar | 33892256 | Sulfometuron-methyl,1TMS,isomer #1 | COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)NC1=NC(C)=CC(C)=N1)[Si](C)(C)C | 4846.8 | Standard polar | 33892256 | Sulfometuron-methyl,1TMS,isomer #2 | COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C1=NC(C)=CC(C)=N1)[Si](C)(C)C | 2791.1 | Semi standard non polar | 33892256 | Sulfometuron-methyl,1TMS,isomer #2 | COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C1=NC(C)=CC(C)=N1)[Si](C)(C)C | 2770.6 | Standard non polar | 33892256 | Sulfometuron-methyl,1TMS,isomer #2 | COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C1=NC(C)=CC(C)=N1)[Si](C)(C)C | 4437.2 | Standard polar | 33892256 | Sulfometuron-methyl,2TMS,isomer #1 | COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)N(C1=NC(C)=CC(C)=N1)[Si](C)(C)C)[Si](C)(C)C | 2802.7 | Semi standard non polar | 33892256 | Sulfometuron-methyl,2TMS,isomer #1 | COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)N(C1=NC(C)=CC(C)=N1)[Si](C)(C)C)[Si](C)(C)C | 3006.0 | Standard non polar | 33892256 | Sulfometuron-methyl,2TMS,isomer #1 | COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)N(C1=NC(C)=CC(C)=N1)[Si](C)(C)C)[Si](C)(C)C | 4123.1 | Standard polar | 33892256 | Sulfometuron-methyl,1TBDMS,isomer #1 | COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)NC1=NC(C)=CC(C)=N1)[Si](C)(C)C(C)(C)C | 3078.0 | Semi standard non polar | 33892256 | Sulfometuron-methyl,1TBDMS,isomer #1 | COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)NC1=NC(C)=CC(C)=N1)[Si](C)(C)C(C)(C)C | 3012.7 | Standard non polar | 33892256 | Sulfometuron-methyl,1TBDMS,isomer #1 | COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)NC1=NC(C)=CC(C)=N1)[Si](C)(C)C(C)(C)C | 4755.3 | Standard polar | 33892256 | Sulfometuron-methyl,1TBDMS,isomer #2 | COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C1=NC(C)=CC(C)=N1)[Si](C)(C)C(C)(C)C | 2980.1 | Semi standard non polar | 33892256 | Sulfometuron-methyl,1TBDMS,isomer #2 | COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C1=NC(C)=CC(C)=N1)[Si](C)(C)C(C)(C)C | 3012.9 | Standard non polar | 33892256 | Sulfometuron-methyl,1TBDMS,isomer #2 | COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C1=NC(C)=CC(C)=N1)[Si](C)(C)C(C)(C)C | 4353.3 | Standard polar | 33892256 | Sulfometuron-methyl,2TBDMS,isomer #1 | COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)N(C1=NC(C)=CC(C)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3209.5 | Semi standard non polar | 33892256 | Sulfometuron-methyl,2TBDMS,isomer #1 | COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)N(C1=NC(C)=CC(C)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3437.1 | Standard non polar | 33892256 | Sulfometuron-methyl,2TBDMS,isomer #1 | COC(=O)C1=CC=CC=C1S(=O)(=O)N(C(=O)N(C1=NC(C)=CC(C)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4081.4 | Standard polar | 33892256 |
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