Fenbuconazol - analytical standard , CAS No.114369-43-6

CAS: 114369-43-6 Cat. No.: F117281 Molecular Weight: 336.82 Beilstein Registry Number: 8333667 EC Number: 406-140-2

GRADE & PURITY Analytical standard

Synonyms

4-(4-Chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butyronitrile | Fenbuconazole | Fenbuconazole 100 Amicrog/mL in Acetone | 1H-1,2,4-Triazole-1-propanenitrile, alpha-(2-(4-chlorophenyl)ethyl)-alpha-phenyl-, (+-)- | CHEBI:83920 | MFCD00062986 | al

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

Fenbuconazol is a triazole fungicide intended to control leaf spot, yellow and brown rust, powdery mildew and net blotch on wheat and barley. The mode of action of fenbuconazol involves inhibition of biosynthesis of sterol (a component of fungal cell membrane).

Application：

Fenbuconazol may be used as a reference standard for the determination of the analyte:
In soil and water samples by using chiral liquid chromatography coupled with tandem mass spectrometry.
In fruits, vegetables and cereals by supercritical fluid chromatography–tandem mass spectrometry (SFC-MS/MS) method.

Specifications

Synonyms

4-(4-Chlorophenyl)-2-phenyl-2-(1H-1, 2, 4-triazol-1-ylmethyl)butyronitrile | Fenbuconazole | Fenbuconazole 100 Amicrog/mL in Acetone | 1H-1, 2, 4-Triazole-1-propanenitrile, alpha-(2-(4-chlorophenyl)ethyl)-alpha-phenyl-, (+-)- | CHEBI:83920 | MFCD00062986 | al

Specifications & Purity

analytical standard

Storage

Protected from light, Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 528775045
• Canonical Smiles: C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N
• IUPAC Name: 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
• InChIKey: RQDJADAKIFFEKQ-UHFFFAOYSA-N
• INCHI: 1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2
• Isomeric SMILES: C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N
• WGK Germany: 2
• RTECS: XZ5257500
• UN Number: 3077
• Molecular Weight: 336.82
• Beilstein: 8333667
• Reaxy-Rn: 8333667
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8333667&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Phenylbutylamines Chlorobenzenes Aryl chlorides Triazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Phenylbutylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
• External Descriptors: Conazole fungicides

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)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

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

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Molecular Weight: 336.800 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 336.114 Da
• Monoisotopic Mass: 336.114 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 434.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. Wenfeng Wang, Qun Wan, Yixin Li, Wenjun Xu, Xiangyang Yu.  (2019)  Uptake, translocation and subcellular distribution of pesticides in Chinese cabbage (Brassica rapa var. chinensis).  ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,      [PMID:31376804] [10.1016/j.ecoenv.2019.109488]