GRADE & PURITY Analytical standard

Synonyms

Bitertanol|55179-31-2|Biloxazol|Baycor|Sibutol|Baymat-spray|Baycor 25 WP|Bay KWG 0599|KWG 0599|3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol|DTXSID2037502|CHEBI:83851|MMV688942|Biloxazol; Baycor; Sibutol;KWG0599|Bitertanol 10 microg/mL

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Bitertanol | 55179-31-2 | Biloxazol | Baycor | Sibutol | Baymat-spray | Baycor 25 WP | Bay KWG 0599 | KWG 0599 | 3, 3-dimethyl-1-(4-phenylphenoxy)-1-(1, 2, 4-triazol-1-yl)butan-2-ol | DTXSID2037502 | CHEBI:83851 | MMV688942 | Biloxazol; Baycor; Sibutol;KWG0599 | Bitertanol 10 microg/mL

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O
• IUPAC Name: 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
• InChIKey: VGPIBGGRCVEHQZ-UHFFFAOYSA-N
• INCHI: 1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3
• Isómeros SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O
• Número ONU: 2811
• Peso molecular: 337.42
• Reaxy-Rn: 620948
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=620948&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Triazoles Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Phenoxy compound - Phenol ether - Azole - Heteroaromatic compound - 1,2,4-triazole - Secondary alcohol - Azacycle - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

Discover Target: PPARG

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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MRC5 (9203 Activities)

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HEK293 (82097 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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FECH Tchem Ferrochelatase, mitochondrial (678 Activities)

Discover Target: FECH

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HMBS Tbio Porphobilinogen deaminase (404 Activities)

Discover Target: HMBS

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Objetivos asociados (no humanos)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Leishmania infantum (5912 Activities)

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Trypanosoma brucei (78846 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Trypanosoma cruzi (99888 Activities)

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Plasmodium berghei (192651 Activities)

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

Discover Target: Nfe2l2

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

Discover Target: Nr1i2

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Colletotrichum truncatum (198 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 118°C
• Peso molecular: 337.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 337.179 Da
• Monoisotopic Mass: 337.179 Da
• Topological Polar Surface Area: 60.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 398.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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. Yanhui Zhang, Tingze Ren, Ruiyu Fu, Qingxin Lu, Xiaoli Guo, Xin Di.  (2023)  An effervescence-assisted switchable deep eutectic solvent based liquid-phase microextraction of triazole fungicides in drinking water and beverage.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:37343404] [10.1016/j.chroma.2023.464149]

2. Ruiyu Fu, Tingze Ren, Yanhui Zhang, Qingxin Lu, Xiaoli Guo, Xin Di.  (2023)  Hexafluoroisopropanol-based supramolecular solvent for liquid phase microextraction of triazole fungicides in drinking water and beverages.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2023.108842]

3. Yuxin Wang, Jin Liu, Suzhen Li, Jizhen Fu, Xiaowen Wang, Li Li, Xu Jing.  (2025)  Automated high-throughput dispersive liquid-liquid microextraction coupled with UHPLC-MS/MS for detecting triazole fungicides in water, juices, wine, and tea.  Food Chemistry-X,      [PMID:40686910] [10.1016/j.fochx.2025.102712]