Pymetrozin - analytical standard , CAS No.123312-89-0

CAS: 123312-89-0 Cat. No.: P114483 Molecular Weight: 217.23 Beilstein Registry Number: 7814151 EC Number: 602-927-1

GRADE & PURITY Analytical standard

Synonyms

Pymetrozin | Pymetrozine [ISO:BSI] | CGA 215944 | Fulfill | PYMETROZINE [MI] | Tox21_300879 | UNII-F0G3V7874J | 1,2,4-Triazin-3(2H)-one, 4,5-dihydro-6-methyl-4-[(E)-(3-pyridinylmethylene)amino]- | A805042 | DTXCID0012637 | HY-B0821 | C18590 | 6-methyl-4-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Pymetrozin | Pymetrozine [ISO:BSI] | CGA 215944 | Fulfill | PYMETROZINE [MI] | Tox21_300879 | UNII-F0G3V7874J | 1, 2, 4-Triazin-3(2H)-one, 4, 5-dihydro-6-methyl-4-[(E)-(3-pyridinylmethylene)amino]- | A805042 | DTXCID0012637 | HY-B0821 | C18590 | 6-methyl-4-

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC1=NNC(=O)N(C1)N=CC2=CN=CC=C2
• IUPAC Name: 6-methyl-4-[(E)-pyridin-3-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one
• InChIKey: QHMTXANCGGJZRX-WUXMJOGZSA-N
• INCHI: 1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
• Isomeric SMILES: CC1=NNC(=O)N(C1)/N=C/C2=CN=CC=C2
• WGK Germany: 2
• RTECS: XZ3018620
• Molecular Weight: 217.23
• Beilstein: 7814151
• Reaxy-Rn: 8392466
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8392466&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass 1,2,4-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: 1,2,4-triazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,2,4-triazines
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,4-triazine - Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,4-triazines. These are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 2, and 4.
• External Descriptors: Pesticides

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)

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)

Bemisia tabaci (599 Activities)

Explore this target

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

Cheumatopsyche (45 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): >230 °C
• Flash Point(°C): >230°C
• Molecular Weight: 217.230 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 217.096 Da
• Monoisotopic Mass: 217.096 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 325.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Beibei Zhao, Xinfang Liu, Zheng Cheng, Xu Liu, Xiaoyu Zhang, Xun Feng.  (2023)  Smartphone-integrated paper-based sensing platform for the visualization and quantitative detection of pymetrozine.  FOOD CHEMISTRY,      [PMID:38157705] [10.1016/j.foodchem.2023.138269]

2. Jun Zhang, Fei Xue, Zhonggang Wang.  (2022)  AIE-Active Fluorescent Porous Polymers for Recognizable Detection of Imidacloprid and Structure–Property Relationship.  CHEMISTRY OF MATERIALS,      [PMID:] [10.1021/acs.chemmater.2c02867]

3. Pan Lixiang, Feng Xiaoxiao, Jing Jing, Zhang Jingcheng, Zhuang Ming, Zhang Yun, Wang Kai, Zhang Hongyan.  (2021)  Effects of Pymetrozine and Tebuconazole with Foliar Fertilizer Through Mixed Application on Plant Growth and Pesticide Residues in Cucumber.  BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY,  108  (2): (267-275).  [PMID:34748044] [10.1007/s00128-021-03396-0]

4. Zhengdong Shen, Qinzhen Fan, Qian Yu, Rui Wang, Huan Wang, Xianming Kong.  (2020)  Facile detection of carbendazim in food using TLC-SERS on diatomite thin layer chromatography.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:33086143] [10.1016/j.saa.2020.119037]

5. Jing-yan Kang, Yu-jie Zhang, Xing Li, Chen Dong, Hong-yu Liu, Li-jing Miao, Paul J. Low, Zhi-xian Gao, Narayan S. Hosmane, Ai-guo Wu.  (2017)  Rapid and sensitive colorimetric sensing of the insecticide pymetrozine using melamine-modified gold nanoparticles.  Analytical Methods,  10  (4): (417-421).  [PMID:] [10.1039/C7AY02658G]

6. Donglin Jia, Jian Gao, Lu Wang, Yudong Gao, Baoxian Ye.  (2015)  Electrochemical behavior of the insecticide pymetrozine at an electrochemically pretreated glassy carbon electrode and its analytical application.  Analytical Methods,  7  (21): (9100-9107).  [PMID:] [10.1039/C5AY01987G]

7. Ting-feng Shi, Ting-tiao Pan, Ping Lu.  (2024)  Rapid and simultaneous determination of mixed pesticide residues in apple using SERS coupled with multivariate analysis.  Food Chemistry-X,      [PMID:39582647] [10.1016/j.fochx.2024.101954]

8. Bin Yang, Jia Liu, Xin Liu, Shiyue Niu, Liqian Niu, Xian Wang, Xinxin Liu, Shuyun Bi.  (2025)  SERS methods for detecting acetamiprid and pymetrozine in fruits using the substrate of CuO-protected silver nanoparticles modified with β-cyclodextrin.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.113382]

9. Run Tian, Ting-feng Shi, Ting-tiao Pan, Ping Lu.  (2025)  Competitive adsorption of thiabendazole and pymetrozine on silver surface and simultaneous detection of mixed pesticide residues by surface-enhanced Raman spectroscopy.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2025.108215]

10. Tingfeng Shi, Tingtiao Pan, Ping Lu.  (2025)  Development of a Universal Model for In Situ Detection of Pymetrozine Residues on Cabbage and Chinese Cabbage by Surface-Enhanced Raman Spectroscopy.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:40509852] [10.1021/acs.jafc.5c00958]