Clopidol
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Basic Info
| Common Name | Clopidol(F06078) |
| 2D Structure | |
| FRCD ID | F06078 |
| CAS Number | 2971-90-6 |
| PubChem CID | 18087 |
| Formula | C7H7Cl2NO |
| IUPAC Name | 3,5-dichloro-2,6-dimethyl-1H-pyridin-4-one |
| InChI Key | ZDPIZLCVJAAHHR-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11) |
| Canonical SMILES | CC1=C(C(=O)C(=C(N1)C)Cl)Cl |
| Isomeric SMILES | CC1=C(C(=O)C(=C(N1)C)Cl)Cl |
| Synonyms |
Clopidol
2971-90-6
Meticlorpindol
Coyden
Coccidiostat C
3,5-dichloro-2,6-dimethylpyridin-4-ol
Metichlorpindol
Lerbek
Methylchlorpindol
Methylchloropindol
|
| Classifies |
Veterinary Drug
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Halopyridines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Polyhalopyridines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Polyhalopyridine - Dihydropyridine - Methylpyridine - Aryl chloride - Aryl halide - Hydropyridine - Vinylogous amide - Heteroaromatic compound - Cyclic ketone - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.039 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 252 |
| Monoisotopic Mass | 190.99 |
| Exact Mass | 190.99 |
| XLogP | 2.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9828 |
| Human Intestinal Absorption | HIA+ | 0.9967 |
| Caco-2 Permeability | Caco2+ | 0.7846 |
| P-glycoprotein Substrate | Non-substrate | 0.7686 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9500 |
| Non-inhibitor | 0.9932 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8332 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7152 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8061 |
| CYP450 2D6 Substrate | Non-substrate | 0.7316 |
| CYP450 3A4 Substrate | Non-substrate | 0.5520 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7984 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9633 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7518 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7046 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8310 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8257 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8646 |
| Non-inhibitor | 0.9028 | |
| AMES Toxicity | Non AMES toxic | 0.5675 |
| Carcinogens | Non-carcinogens | 0.9178 |
| Fish Toxicity | High FHMT | 0.7621 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8954 |
| Honey Bee Toxicity | Low HBT | 0.5977 |
| Biodegradation | Not ready biodegradable | 0.9465 |
| Acute Oral Toxicity | III | 0.5935 |
| Carcinogenicity (Three-class) | Non-required | 0.6417 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2817 | LogS |
| Caco-2 Permeability | 1.8183 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6827 | LD50, mol/kg |
| Fish Toxicity | 1.7849 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2469 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Parsley | Japan | 0.2ppm | |||
| Parsnip | Japan | 0.2ppm | |||
| Carrot | Japan | 0.2ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Development of a single-run analytical method for the detection of ten multiclassemerging contaminants in agricultural soil using an acetate-buffered QuEChERSmethod coupled with LC-MS/MS. | J Sep Sci | 2017 Jan | 27863002 |
| Veterinary drug residues in domestic and imported foods of animal origin in theRepublic of Korea. | Food Addit Contam Part B Surveill | 2015 | 25537072 |
| The efficacy of anticoccidial products against Eimeria spp. in northernbobwhites. | Avian Dis | 2011 Mar | 21500637 |
| [Determination of clopidol residues in chicken muscle by gas chromatography-mass spectrometry]. | Se Pu | 2009 Jan | 19449548 |
| Monitoring of domestic and imported eggs for veterinary drug residues by theCanadian Food Inspection Agency. | J Agric Food Chem | 2000 Dec | 11141296 |
| Anticoccidial drugs for preventive therapy in intensively reared pheasants. | Vet Rec | 1981 Dec 19 | 7336544 |
| The short-term toxicity of some feed additives to different freshwater organisms. | Bull Environ Contam Toxicol | 1976 Jun | 938765 |
| Efficacy of selected oral chemotherapeutants against Ichthyophthirius multifiliis(Ciliophora: Ophyroglenidae) infecting rainbow trout Oncorhynchus mykiss. | None | None | 12887250 |