Tebufenozide - analytical standard, ≥99% , CAS No.112410-23-8

CAS: 112410-23-8 Cat. No.: T109923 Fórmula: C₂₂H₂₈N₂O₂ Peso molecular: 352.47 Beilstein Registry Number: 7822297 Número EC: 601-185-6 PubChem CID: 91773

GRADE & PURITY Analytical standard, ≥99%

Synonyms

DTXCID2014948 | NCGC00142339-03 | BDBM50178988 | MFCD00467963 | Mimic | UNII-TNN5MI5EKF | NCGC00142339-01 | Q7692088 | NCGC00142339-02 | Tox21_300685 | N-(tert-butyl)-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide | 5-Amino-3-t-butyl-1-p-tolyl-pyrazole |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

DTXCID2014948 | NCGC00142339-03 | BDBM50178988 | MFCD00467963 | Mimic | UNII-TNN5MI5EKF | NCGC00142339-01 | Q7692088 | NCGC00142339-02 | Tox21_300685 | N-(tert-butyl)-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide | 5-Amino-3-t-butyl-1-p-tolyl-pyrazole |

Especificaciones y pureza

analytical standard, ≥99%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Patrón analítico

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 508816542
• Sonrisas canónicas: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C
• IUPAC Name: N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide
• InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
• INCHI: 1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
• Isómeros SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C
• WGK Alemania: 2
• PubChem CID: 91773
• Número ONU: 3077
• Peso molecular: 352.47
• Beilstein: 7822297

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: m-Xylenes Benzoyl derivatives Carboxylic acid hydrazides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - M-xylene - Xylene - Benzoyl - Carboxylic acid hydrazide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• 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

Objetivos asociados (humanos)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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Caco-2 (12174 Activities)

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Objetivos asociados (no humanos)

EcR Ecdysone receptor (102 Activities)

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Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Abcb1b P-glycoprotein 1 (174 Activities)

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Bombyx mori (577 Activities)

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Spodoptera littoralis (798 Activities)

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Plutella xylostella (1838 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Danio rerio (3092 Activities)

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Spodoptera exigua (540 Activities)

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Spodoptera litura (1708 Activities)

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

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Helicoverpa armigera (708 Activities)

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

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Culex pipiens pallens (759 Activities)

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Cheumatopsyche (45 Activities)

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Mythimna separata (3306 Activities)

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Bactrocera oleae (43 Activities)

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Aphis fabae (223 Activities)

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Daphnia magna (43 Activities)

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Ostrinia furnacalis (26 Activities)

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Trichogramma nubilale (84 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 191°C
• Peso molecular: 352.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 352.215 Da
• Monoisotopic Mass: 352.215 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 479.000
• 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

Referencias

1. Yuanhao Zhou, Jiawen Ai, Lingli Cai, Yiyong Yan, BingZhi Wang, Hongzhen Ma, Quan Yu, Jianhua Zhou, Xinming Huo.  (2023)  Deep learning enabled miniature mass spectrometer for rapid qualitative and quantitative analysis of pesticides on vegetable surfaces.  FOOD AND CHEMICAL TOXICOLOGY,      [PMID:37648105] [10.1016/j.fct.2023.114000]

2. 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,      [PMID:40031394] [10.1016/j.marenvres.2025.107042]