Fomesafen - analytical standard, ≥99.5% , CAS No.72178-02-0

CAS: 72178-02-0 Cat. No.: F109950 Molecular Weight: 438.76 Beilstein Registry Number: 8165046 EC Number: 276-439-9

GRADE & PURITY Analytical standard, ≥99.5%

Synonyms

5-(2chloro-4-trifluoromethylphenoxy)-2-nitro-N-methansulphonyl benzamide | KS-5045 | 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-methanesulfonyl benzamide | DTXCID704112 | Fomesafen 10 microg/mL in Acetonitrile | NCGC00163908-03 | SCHEMBL16881788 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-(2chloro-4-trifluoromethylphenoxy)-2-nitro-N-methansulphonyl benzamide | KS-5045 | 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-methanesulfonyl benzamide | DTXCID704112 | Fomesafen 10 microg/mL in Acetonitrile | NCGC00163908-03 | SCHEMBL16881788 |

Specifications & Purity

analytical standard, ≥99.5%

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥99.5%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]
• IUPAC Name: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide
• InChIKey: BGZZWXTVIYUUEY-UHFFFAOYSA-N
• INCHI: 1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)
• Isomeric SMILES: CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]
• WGK Germany: 1
• RTECS: CV2475000
• Molecular Weight: 438.76
• Beilstein: 8165046
• Reaxy-Rn: 8165046
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8165046&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Trifluoromethylbenzenes Nitrobenzenes Nitroaromatic compounds Phenol ethers Phenoxy compounds Chlorobenzenes Aryl chlorides Sulfonyls Organosulfonic acids and derivatives Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic zwitterions Organic oxides Alkyl fluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Trifluoromethylbenzene - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Organic zwitterion - Organofluoride - Organochloride - Organonitrogen compound - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• External Descriptors: Amide 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)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

Associated Targets(non-human)

Echinochloa crus-galli (3685 Activities)

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

Glycine max (342 Activities)

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

Avena fatua (609 Activities)

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

Triticum aestivum (1582 Activities)

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

Abutilon theophrasti (831 Activities)

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

Phaseolus vulgaris (518 Activities)

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

Xanthium strumarium (250 Activities)

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Veronica persica (64 Activities)

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

Vigna angularis (59 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

• Molecular Weight: 438.800 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 437.99 Da
• Monoisotopic Mass: 437.99 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 693.000
• 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. Ning Yue, Jiangjiexing Wu, Wei Qi, Rongxin Su.  (2023)  Algae-derived biochar nanozyme array for discrimination and detection of multiple pesticides in soil, water and food.  FOOD CHEMISTRY,      [PMID:37976876] [10.1016/j.foodchem.2023.137946]

2. Guoqiang Zhao, Jing Zhou, Yanning Tian, Qifeng Chen, Dongmei Mao, Jianchun Zhu, Xing Huang.  (2023)  Remediation of fomesafen contaminated soil by Bacillus sp. Za: Degradation pathway, community structure and bioenhanced remediation.  ENVIRONMENTAL POLLUTION,      [PMID:37634569] [10.1016/j.envpol.2023.122460]

3. Xue Dong, Leng Wang, Ruirui Feng, Zhaoyang Ren, Li Zhang, Huizhe Lu.  (2019)  Insights into the binding mechanism of a model protein with fomesafen: Spectroscopic studies, thermodynamics and molecular modeling exploration.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2019.05.128]

4. Yanfang Zhao, Lubin Xu.  (2018)  Dispersive solid-phase extraction based on mesoporous melamine-formaldehyde polymer for sensitive determination of five chlorinated herbicides residues in water by high-performance liquid chromatography.  INTERNATIONAL JOURNAL OF ENVIRONMENTAL ANALYTICAL CHEMISTRY,      [PMID:] [10.1080/03067319.2018.1548618]

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. Zhimin Liu, Weijun Wang, Yibo Geng, Yuting Zhang, Xuan Gao, Junfeng Xu, Xiaolu Liu.  (2024)  Integrating automated machine learning and metabolic reprogramming for the identification of microplastic in soil: A case study on soybean.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:39186842] [10.1016/j.jhazmat.2024.135555]

7. Ning Yue, Yifan Lai, Jiangjiexing Wu, Qiaochu Zhang, Wei Qi, Rongxin Su.  (2024)  Optimization of metal–organic framework nanozyme activity via histidine modification for simultaneous pesticide detection.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.152630]

8. Jiale Lin, Cai Shen, Yongfa Cheng, Oi-Ming Lai, Chin-Ping Tan, Worawan Panpipat, Ling-Zhi Cheong.  (2024)  Thermo-Switchable Enzyme@Metal–Organic Framework for Selective Biocatalysis and Biosensing.  ACS Applied Materials & Interfaces,      [PMID:39052986] [10.1021/acsami.4c05208]

9. Kuo Liu, Yulin Wu, Lining Zheng, Xian Wu, Hao Zhang.  (2025)  Regulatory mechanism of Acidovorax temperans LK1 on the combined pollution of fomesafen and lead.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2025.118583]