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Bensulfuron-methyl solution - analytical standard,10μg/ml,u=4% in acetone, high purity , CAS No.83055-99-6
Basic Description
Synonyms
AC-12588 | Londax | NCGC00257947-01 | Methyl bensulfuron | Bianmihuanglong | methyl 2-((N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)methyl)benzoate | 2-[[[[[(4,6-DIMETHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]METHYL]BENZOIC ACID METHYL ESTER
Specifications & Purity
analytical standard, 10μg/ml in acetone,u=4%
Shipped In
Normal
Grade
analytical standard
Taxonomic Classification
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
Benzoyl derivatives Sulfonylureas Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Organosulfonic acids and derivatives Methyl esters Heteroaromatic compounds Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboximidic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
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
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.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
INCHI
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)
InChIKey
XMQFTWRPUQYINF-UHFFFAOYSA-N
Smiles
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC
Isomeric SMILES
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC
WGK Germany
2
RTECS
DG8733000
Molecular Weight
410.4
Beilstein
7447488
Reaxy-Rn
7447488
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7447488&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
185-188°C
Molecular Weight
410.400 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
8
Exact Mass
410.09 Da
Monoisotopic Mass
410.09 Da
Topological Polar Surface Area
154.000 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
627.000
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
Citations of This Product
1.
Yuhang Wan, Xinyu Yuan, Jia Liu, Ding Zhang, Zhengyong Zhang, Min Sha.
(2023)
Efficient determination of pesticides in rice by QuEChERS and UV spectroscopy in combination with chemometrics. CEREAL CHEMISTRY,
100
(5):
(1106-1113).
2.
Yumei Yan, Zhili Liu, Wenfeng Zhou, Haixiang Gao, Runhua Lu.
(2023)
Construction of multiple modes using gold nanoparticles as probes for the rapid detection of fenpyroximate. Analytical Methods,
15
(13):
(1713-1721).
3.
Ruiyu Fu, Tingze Ren, Yanhui Zhang, Xiaoli Guo, Xin Di.
(2023)
A new sample treatment strategy based on supramolecular solvent for determination of herbicide residues in water samples by Box-Behnken design. MICROCHEMICAL JOURNAL,
187
(108390).
4.
Xiaoli Guo, Tingze Ren, Jianchun Ji, Yan Yang, Xin Di.
(2022)
An alternative analytical strategy based on QuEChERS and dissolvable layered double hydroxide dispersive micro-solid phase extraction for trace determination of sulfonylurea herbicides in wolfberry by LC–MS/MS. FOOD CHEMISTRY,
396
(133652).
5.
Jilong Li, Weili Xu, Xiujuan Wang, Fengze Wu, Lin Wang, Ji Feng, Zhibing Wang, Hanqi Zhang.
(2021)
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,
44
(13-14):
(663-673).
6.
Shan Zhou, Jinlong Song, Weiwei Dong, Yingchun Mu, Qi Zhang, Ziwen Fan, Yanwei Wang, Delong Kong, Yiqing Zhou, Xu Jiang, Bin Zhao, Gang Han, Zhiyong Ruan.
(2017)
Nicosulfuron Biodegradation by a Novel Cold-Adapted Strain Oceanisphaera psychrotolerans LAM-WHM-ZC. JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,
65
(47):
(10243–10249).
7.
Yang Yang, Zhichao Kang, Guanghui Xu, Jian Wang, Yong Yu.
(2024)
MgO anchored N-doping biochar enhances the bensulfuron-methyl biodegradation by Acinetobacter YH0317: Higher reactive oxygen species level and bacterial viability. JOURNAL OF HAZARDOUS MATERIALS,
480
(135797).
8.
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,
206
(107042).
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8 Citations
J1520075