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Metconazole Solution in Methanol - 100μg/mL in Methanol, uncertainty 3%, high purity , CAS No.125116-23-6
Basic Description
Synonyms
Metconazole | 125116-23-6 | 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol | DTXSID4034497 | CHEBI:81773 | Cyclopentanol, 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)- | Metconazole 10 microg/mL in Cycl
Specifications & Purity
100μg/mL in Methanol, uncertainty 3%
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Monoterpenoids
Intermediate Tree Nodes
Not available
Direct Parent
Iridoids and derivatives
Alternative Parents
Monocyclic monoterpenoids Aromatic monoterpenoids Chlorobenzenes Cyclopentanols Aryl chlorides Triazoles Tertiary alcohols Heteroaromatic compounds Cyclic alcohols and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Aromatic monoterpenoid - 11-noriridane monoterpenoid - Monocyclic monoterpenoid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Cyclopentanol - Benzenoid - 1,2,4-triazole - Tertiary alcohol - Azole - Cyclic alcohol - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organopnictogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
INCHI
InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3
InChIKey
XWPZUHJBOLQNMN-UHFFFAOYSA-N
Smiles
CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C
Isomeric SMILES
CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C
UN Number
3077
Molecular Weight
319.83
Reaxy-Rn
8333708
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8333708&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
319.800 g/mol
XLogP3
3.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
319.145 Da
Monoisotopic Mass
319.145 Da
Topological Polar Surface Area
50.900 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
384.000
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
Citations of This Product
1.
Fanglin Liu, Yongqiang Pang, Dexiang Liu, Qianwen Cao, Ying Rong, Xinglin Liao, Qiman Jiang, Peirong Xu, Di Chen, Xia Xu.
(2024)
Artemisia argyi essential oil as a green extraction solvent for in-syringe kapok fiber-supported liquid-phase microextraction and determination of triazole fungicide residues. MICROCHEMICAL JOURNAL,
197
(109868).
2.
Jianmin Sang, Hong Wang, Yang Yu, Zhongyao Ji, Miaomiao Xia, Ting Hao, Linxi Li, Ren-shan Ge.
(2023)
Azole fungicides inhibit human and rat gonadal 3β-hydroxysteroid dehydrogenases: Structure-activity relationship and in silico docking analysis. FOOD AND CHEMICAL TOXICOLOGY,
180
(114028).
3.
Yingna Zhai, Shaowei Wang, Bingru Zhang, Yunbing Tang, Hong Wang, Jingjing Li, Zhiyan Hu, Yiyan Wang, Huitao Li, Ren-shan Ge.
(2023)
The analysis of pesticides and fungicides in the inhibition of human and rat placental 3β-hydroxysteroid dehydrogenase activity: Mode of inhibition and mechanism. TOXICOLOGY LETTERS,
379
(76).
4.
Xin-Li Xu, Bin Wang, Yu-Wei Liu, Wen-Xuan Li, Jian-Yuan Wu, Hang Yuan, Xia Xu, Di Chen.
(2023)
In-pipette-tip natural-feather-supported liquid microextraction for conveniently extracting hydrophobic compounds in aqueous samples: A proof-of-concept study. MICROCHEMICAL JOURNAL,
185
(108274).
5.
Liwang Fei, Lingyun Hao.
(2024)
In Vitro and Ex Vivo Antifungal Activities of Metconazole against the Rice Blast Fungus Pyricularia oryzae. MOLECULES,
29
(6):
(1353).
6.
Jin Liu, Yuanjun Nie, Yu Niu, Li Li, Xu Jing.
(2024)
Lignin-based emulsive liquid-liquid microextraction for detecting triazole fungicides in water, juice, vinegar, and alcoholic beverages via UHPLC-MS/MS. FOOD CHEMISTRY,
459
(140407).
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6 Citations