Metsulfuron-methyl - analytical standard, ≥98% , CAS No.74223-64-6

CAS: 74223-64-6 Cat. No.: M109970 Molecular Weight: 381.36 EC Number: 616-063-8

GRADE & PURITY Analytical standard, ≥98%

Synonyms

2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]benzoic acid methyl ester | MetsulfuronMethyl | METSULFURON-METHYL | AC-18012 | METSULFURON-METHYL [ISO] | N-[(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)aminocarbonyl]-2- methoxycarbon

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-[[[[(4-methoxy-6-methyl-1, 3, 5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]benzoic acid methyl ester | MetsulfuronMethyl | METSULFURON-METHYL | AC-18012 | METSULFURON-METHYL [ISO] | N-[(4-Methoxy-6-methyl-1, 3, 5-triazin-2-yl)aminocarbonyl]-2- methoxycarbon

Specifications & Purity

analytical standard, ≥98%

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
• IUPAC Name: methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
• InChIKey: RSMUVYRMZCOLBH-UHFFFAOYSA-N
• INCHI: 1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
• Isomeric SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
• RTECS: AL3150000
• UN Number: 3077
• Molecular Weight: 381.36
• Reaxy-Rn: 587472
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=587472&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Benzoyl derivatives 2-methoxy-1,3,5-triazines Alkyl aryl ethers Sulfonyls Organosulfonic acids and derivatives Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzoate ester - Benzenesulfonyl group - 2-methoxy-1,3,5-triazine - Alkoxy-s-triazine - Benzoyl - Alkyl aryl ether - 1,3,5-triazine - Triazine - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Methyl ester - Sulfonyl - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: Sulfonylurea herbicides

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

POX2 Protoporphyrinogen oxidase, chloroplastic/mitochondrial (10 Activities)

Discover Target: POX2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Stellaria media (151 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Viola arvensis (13 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Veronica hederifolia (28 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Galium aparine (42 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 163-166°C
• Molecular Weight: 381.370 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 381.074 Da
• Monoisotopic Mass: 381.074 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 609.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Jilong Li, Weili Xu, Xiujuan Wang, Fengze Wu, Lin Wang, Ji Feng, Zhibing Wang, Hanqi Zhang.  (2022)  Ionic liquid-based dispersive liquid–liquid microextraction followed by dispersive solid phase extraction coupled with HPLC-DAD for the determination of sulfonylurea herbicides in soymilk samples.  JOURNAL OF LIQUID CHROMATOGRAPHY & RELATED TECHNOLOGIES,      [PMID:] [10.1080/10826076.2022.2058960]

2. Xiaoxiao You, Ligang Chen.  (2015)  Analysis of sulfonylurea herbicides in grain samples using molecularly imprinted polymers on the surface of magnetic carbon nanotubes by extraction coupled with HPLC.  Analytical Methods,  8  (5): (1003-1012).  [PMID:] [10.1039/C5AY02759D]

3. Shukai Sun, Shun Li, Zhixiang Sun, Yue Zhai, Chao Xuan, Yusun Zhou, Xiaomin Yang, Qingwu Tian, Tingting Zhou.  (2024)  A Magnetic Molecularly Imprinted Electrochemical Sensor with Selective and Sensitive Detection Ability towards Methotrexate in Serum Samples.  JOURNAL OF THE ELECTROCHEMICAL SOCIETY,      [PMID:] [10.1149/1945-7111/ad830f]

4. Lu Qianqian, Xu Xinxin, Qu Aihua, Liu Liqiang, Li Yuzhe, Sun Maozhong, Xu Chuanlai, Kuang Hua.  (2024)  A multi-colloidal gold immunochromatography assay for rapid and simultaneous detection of 13 herbicides.  Nano Research,      [PMID:] [10.1007/s12274-024-6858-0]

5. Ma Rong, Yu Shuangshuang, Li Yafang, Lin Yan, Ma Xiaodong.  (2024)  Enhancing the efficiency of polypyrrole-dodecylbenzene sulfonic acid in-tube solid-phase microextraction coating for analysis of nitrogen-containing pesticides in water environments.  Frontiers in Environmental Science,      [PMID:] [10.3389/fenvs.2024.1350170]

6. Yufei Dai, Xianli Song, Jing Zhao, Limin Wang, Xiaoru Cui, Li Lu, Jingyu Zhang, Haoyu Zhang, Dahai Zhang, Keqiang Li.  (2025)  Spatiotemporal distribution and potential ecological risks of current-use pesticides (CUPs) in Laizhou Bay, China.  MARINE ENVIRONMENTAL RESEARCH,      [PMID:40031394] [10.1016/j.marenvres.2025.107042]

7. Xiang Li, Yumeng Dai, Xinyu Guan, Zhiyang Han, Xu Li, Xiujuan Wang, Zhencheng Su, Huiwen Zhang, Mingkai Xu.  (2025)  Taxonomic structure and functional assembly of the broad-spectrum sulfonylurea herbicide-degrading microbial consortium L1 under different herbicide substrates.  Environmental Technology & Innovation,      [PMID:] [10.1016/j.eti.2025.104446]

8. Lu Zeng, Huan Lv, Xiangrui Li, Wenjia Yang, Wencan Luo, Linghong Kong, Qiujin Zhu.  (2025)  Colloidal gold-based lateral flow immunoassay for detecting cyclosulfamuron residues in cereal samples.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2025.106761]