Clofentezine solution - analytical standard, 10ug/ml in actone , CAS No.74115-24-5

CAS: 74115-24-5 Cat. No.: C110033 Molecular Weight: 303.15 Beilstein Registry Number: 7137128 EC Number: 277-728-2

GRADE & PURITY Analytical standard, 10ug/ml in actone

Synonyms

Clofentezine, PESTANAL(R), analytical standard | Tox21_300904 | AS-76292 | CAS-74115-24-5 | EPA Pesticide Chemical Code 125501 | Pesticide4_Clofentezine_C14H8Cl2N4_1,2,4,5-Tetrazine, 3,6-bis(2-chlorophenyl)- | AMY37209 | Apollo (pesticide) | Q2979540 | CH

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Clofentezine, PESTANAL(R), analytical standard | Tox21_300904 | AS-76292 | CAS-74115-24-5 | EPA Pesticide Chemical Code 125501 | Pesticide4_Clofentezine_C14H8Cl2N4_1, 2, 4, 5-Tetrazine, 3, 6-bis(2-chlorophenyl)- | AMY37209 | Apollo (pesticide) | Q2979540 | CH

Specifications & Purity

analytical standard, 10ug/ml in actone

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl
• IUPAC Name: 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine
• InChIKey: UXADOQPNKNTIHB-UHFFFAOYSA-N
• INCHI: 1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H
• Isomeric SMILES: C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl
• WGK Germany: 3
• RTECS: XF6860000
• Molecular Weight: 303.15
• Beilstein: 7137128
• Reaxy-Rn: 7137128
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7137128&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Tetrazines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Tetrazine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

A549 (127892 Activities)

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Associated Targets(non-human)

Tetranychus urticae (2600 Activities)

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

P388 (20296 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

Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

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

Panonychus ulmi (60 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): 182-185°C
• Molecular Weight: 303.100 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 302.013 Da
• Monoisotopic Mass: 302.013 Da
• Topological Polar Surface Area: 51.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 280.000
• 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. Junli Feng, Yuanyuan Wu, Jian Zhang, Renyao Jin, Yinlai Li, Qing Shen.  (2022)  An aptamer lateral flow assay for visual detection of Microcystins-LR residue in fish.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2022.105012]

2. Feng Junli, Wu Yuanyuan, Shen Qing.  (2022)  A Simple and Selective Colorimetric Aptasensor for Detection of Toxins Microcystin-LR in Fish Tissue Using a Truncated Aptamer.  Food Analytical Methods,  15  (8): (2202-2212).  [PMID:] [10.1007/s12161-022-02283-6]

3. Gu Yu-Xin, Yan Tian-Ci, Yue Zi-Xuan, Li Min-Hui, Zheng Hui, Wang Shu-Ling, Cao Jun.  (2022)  Dispersive Micro-solid-Phase Extraction of Acaricides from Fruit Juice and Functional Food Using Cucurbituril as Sorbent.  Food Analytical Methods,  15  (5): (1356-1367).  [PMID:] [10.1007/s12161-021-02209-8]

4. Jiaheng Zhang, Min Li, Yubo Li, Zongyang Li, Fenfen Wang, Qiu Li, Wenfeng Zhou, Runhua Lu, Haixiang Gao.  (2013)  Application of ionic-liquid-supported magnetic dispersive solid-phase microextraction for the determination of acaricides in fruit juice samples.  JOURNAL OF SEPARATION SCIENCE,  36  (19): (3249-3255).  [PMID:23894018] [10.1002/jssc.201300358]

5. Bing Peng, Xiaoling Yang, Jiaheng Zhang, Fengpei Du, Wenfeng Zhou, Haixiang Gao, Runhua Lu.  (2013)  Comparison of two ultrasound-enhanced microextractions combined with HPLC for determining acaricides in water.  JOURNAL OF SEPARATION SCIENCE,  36  (13): (2196-2202).  [PMID:23596154] [10.1002/jssc.201300283]