Metconazole
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | Metconazole(F06036) |
| 2D Structure | |
| FRCD ID | F06036 |
| CAS Number | 125116-23-6 |
| PubChem CID | 86210 |
| Formula | C17H22ClN3O |
| IUPAC Name | 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol |
| InChI Key | XWPZUHJBOLQNMN-UHFFFAOYSA-N |
| 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 |
| Canonical 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 |
| Synonyms |
XWPZUHJBOLQNMN-UHFFFAOYSA-N
Cyclopentanol, 5-(4-chlorophenyl)methyl-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)-
Metconazole
125116-23-6
CHEBI:81773
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
Metconazole [ISO]
AC1L3B3T
DSSTox_CID_14497
DSSTox_RID_79159
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| 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 | |
| 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. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 319.833 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 384 |
| Monoisotopic Mass | 319.145 |
| Exact Mass | 319.145 |
| XLogP | 3.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.5548 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Substrate | 0.6645 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6587 |
| Inhibitor | 0.6172 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5567 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6735 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7448 |
| CYP450 2D6 Substrate | Non-substrate | 0.7925 |
| CYP450 3A4 Substrate | Substrate | 0.6938 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7905 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7137 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8085 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5328 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7743 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7542 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6992 |
| Non-inhibitor | 0.6834 | |
| AMES Toxicity | Non AMES toxic | 0.6787 |
| Carcinogens | Non-carcinogens | 0.8165 |
| Fish Toxicity | High FHMT | 0.9966 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9703 |
| Honey Bee Toxicity | Low HBT | 0.8506 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7426 |
| Carcinogenicity (Three-class) | Non-required | 0.5605 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9806 | LogS |
| Caco-2 Permeability | 0.9035 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2713 | LD50, mol/kg |
| Fish Toxicity | 1.3391 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6384 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Fat | 1011020 | European Union | 0.02* | 24/11/2016 | |
| (b) bovine (American buffalo, Banteng, Buffalo, European buffalo/wisent, Gayal, Yak (domestic), Zebu, Hybrids of genera Bison, Bos, Bubalus and Poëphagus,) | 1012000 | European Union | 0.02* | 24/11/2016 | |
| (c) sheep (Mouflon (farmed),) | 1013000 | European Union | 0.02* | 24/11/2016 | |
| Edible offals (other than liver and kidney) | 1013050 | European Union | 0.02* | 24/11/2016 | |
| (f) poultry (Bobwhite quail, Chicken (including silkie chicken), Collared Dove, Duck, Geese, Green peafowl, Guinea fowl, Japanese quail, Muskovy duck, Mute swan, Partridge, Peafowl, Pheasant, Pigeo... | 1016000 | European Union | 0.02* | 24/11/2016 | |
| Macadamias | 0120070 | European Union | 0.05* | 24/11/2016 | |
| Liver | 1011030 | European Union | 0.02* | 24/11/2016 | |
| Kidney | 1011040 | European Union | 0.02* | 24/11/2016 | |
| Edible offals (other than liver and kidney) | 1011050 | European Union | 0.02* | 24/11/2016 | |
| Others (2) | 1011990 | European Union | 0.02* | 24/11/2016 | |
| Muscle | 1012010 | European Union | 0.02* | 24/11/2016 | |
| Fat | 1012020 | European Union | 0.02* | 24/11/2016 | |
| Liver | 1012030 | European Union | 0.02* | 24/11/2016 | |
| Kidney | 1012040 | European Union | 0.02* | 24/11/2016 | |
| Muscle | 1013010 | European Union | 0.02* | 24/11/2016 | |
| Fat | 1013020 | European Union | 0.02* | 24/11/2016 | |
| Liver | 1013030 | European Union | 0.02* | 24/11/2016 | |
| Kidney | 1013040 | European Union | 0.02* | 24/11/2016 | |
| Others (2) | 1013990 | European Union | 0.02* | 24/11/2016 | |
| d) goat | 1014000 | European Union | 0.02* | 24/11/2016 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Species composition, toxigenic potential and aggressiveness of Fusarium isolates causing Head Blight of barley in Uruguay. | Food Microbiol | 2018 Dec | 30166170 |
| Evaluations of Insecticides and Fungicides for Reducing Attack Rates of a newinvasive ambrosia beetle (Euwallacea Sp., Coleoptera: Curculionidae: Scolytinae) in Infested Landscape Trees in California. | J Econ Entomol | 2017 Aug 1 | 28854652 |
| Sensitive determination of mixtures of neonicotinoid and fungicide residues inpollen and single bumblebees using a scaled down QuEChERS method for exposureassessment. | Anal Bioanal Chem | 2015 Oct | 26329280 |
| Corn silage from corn treated with foliar fungicide and performance of Holstein cows. | J Dairy Sci | 2015 Dec | 26476949 |
| Bioaccumulation and biotransformation of chiral triazole fungicides in rainbow trout (Oncorhynchus mykiss). | Aquat Toxicol | 2006 Dec 30 | 17118468 |
| Quantification of trichothecene-producing Fusarium species in harvested grain by competitive PCR to determine efficacies of fungicides against Fusarium head blight of winter wheat. | Appl Environ Microbiol | 2001 Apr | 11282607 |