Harmony - analytical standard, ≥98% , CAS No.79277-27-3

CAS: 79277-27-3 Cat. No.: T110006 Molecular Weight: 387.4 EC Number: 616-673-4 PubChem CID: 73674

GRADE & PURITY Analytical standard, ≥98%

Synonyms

AC-18013 | M-HYDROXYPHENYLACETIC ACID | T3166 | Tox21_303088 | Refine DF | hifensulfuron methyl | AKOS015895549 | NCGC00164306-01 | Thifensulfuron-methyl [ANSI:ISO:BSI] | Thifensulfuron-methyl 100 microg/mL in Acetonitrile | Thifensulfuron-methyl, PESTANA

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-18013 | M-HYDROXYPHENYLACETIC ACID | T3166 | Tox21_303088 | Refine DF | hifensulfuron methyl | AKOS015895549 | NCGC00164306-01 | Thifensulfuron-methyl [ANSI:ISO:BSI] | Thifensulfuron-methyl 100 microg/mL in Acetonitrile | Thifensulfuron-methyl, PESTANA

Specifications & Purity

analytical standard, ≥98%

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754722
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754722
• Canonical Smiles: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC
• IUPAC Name: methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate
• InChIKey: AHTPATJNIAFOLR-UHFFFAOYSA-N
• INCHI: 1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
• Isomeric SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC
• PubChem CID: 73674
• Molecular Weight: 387.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids and derivatives
• Alternative Parents: 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: 2-methoxy-1,3,5-triazine - Alkoxy-s-triazine - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - 1,3,5-triazine - Triazine - Heteroaromatic compound - Methyl ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).
• 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)

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 176°C
• Molecular Weight: 387.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 387.031 Da
• Monoisotopic Mass: 387.031 Da
• Topological Polar Surface Area: 186.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 597.000
• 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. 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,      [PMID:] [10.1016/j.microc.2023.108390]

2. 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,      [PMID:35841677] [10.1016/j.foodchem.2022.133652]

3. Sun Huaijing, Mei Qingsong, Shikha Swati, Liu Jinliang, Zhang Jing, Zhang Yong.  (2019)  White-light emissive upconversion nanoparticles for visual and colorimetric determination of the pesticide thiram.  MICROCHIMICA ACTA,  186  (2): (1-9).  [PMID:30637510] [10.1007/s00604-019-3231-1]

4. Yi Liu, Jiafei Xie, Yimiao Lin, Ruojia Li, Liang Zhu, Ying Zhou.  (2025)  Influence of sulfur/chlorine-containing pesticides on the aging and heavy metal dynamics of PBAT and LDPE microplastics in soil.  Environmental Science-Processes & Impacts,      [PMID:40888324] [10.1039/D5EM00360A]

5. 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]

6. 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]