Fluopicolide
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Basic Info
| Common Name | Fluopicolide(F06232) |
| 2D Structure | |
| FRCD ID | F06232 |
| CAS Number | 239110-15-7 |
| PubChem CID | 11159021 |
| Formula | C14H8Cl3F3N2O |
| IUPAC Name | 2,6-dichloro-N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]benzamide |
| InChI Key | GBOYJIHYACSLGN-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) |
| Canonical SMILES | C1=CC(=C(C(=C1)Cl)C(=O)NCC2=C(C=C(C=N2)C(F)(F)F)Cl)Cl |
| Isomeric SMILES | C1=CC(=C(C(=C1)Cl)C(=O)NCC2=C(C=C(C=N2)C(F)(F)F)Cl)Cl |
| Synonyms |
2,6-Dichloro-N-((3-chloro-5-(trifluoromethyl)pyridin-2-yl)methyl)benzamide
Fluopicolide
239110-15-7
UNII-6TRO75M67P
6TRO75M67P
2,6-Dichloro-N-[3-chloro-5-(trifluoromethyl)-2-pyridylmethyl]benzamide
2,6-dichloro-N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]benzamide
2,6-dichloro-N-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}benzamide
Fluopicolide [ISO]
HSDB 7886
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Chlorobenzenes |
| Direct Parent | Dichlorobenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 1,3-dichlorobenzene - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Carboximidic acid - Carboximidic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organopnictogen compound - Alkyl halide - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Alkyl fluoride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 383.576 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Complexity | 415 |
| Monoisotopic Mass | 381.965 |
| Exact Mass | 381.965 |
| XLogP | 4.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| 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+ | 0.9935 |
| Human Intestinal Absorption | HIA+ | 0.9949 |
| Caco-2 Permeability | Caco2+ | 0.5145 |
| P-glycoprotein Substrate | Non-substrate | 0.6176 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7277 |
| Non-inhibitor | 0.9581 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6035 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8283 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8519 |
| CYP450 2D6 Substrate | Non-substrate | 0.7651 |
| CYP450 3A4 Substrate | Non-substrate | 0.5265 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8534 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6349 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8216 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8646 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5214 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7976 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9649 |
| Non-inhibitor | 0.5547 | |
| AMES Toxicity | Non AMES toxic | 0.6592 |
| Carcinogens | Non-carcinogens | 0.8525 |
| Fish Toxicity | Low FHMT | 0.7609 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9950 |
| Honey Bee Toxicity | Low HBT | 0.8667 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.5821 |
| Carcinogenicity (Three-class) | Non-required | 0.7148 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6502 | LogS |
| Caco-2 Permeability | 1.5055 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5874 | LD50, mol/kg |
| Fish Toxicity | 1.5950 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2208 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Walnuts | 0120110 | European Union | 0.01* | 26/06/2018 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 26/06/2018 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 26/06/2018 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 26/06/2018 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 26/06/2018 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 26/06/2018 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 26/06/2018 | |
| Others (2) | 0110990 | European Union | 0.01* | 26/06/2018 | |
| Tree nuts | 0120000 | European Union | 0.01* | 26/06/2018 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 26/06/2018 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 26/06/2018 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 26/06/2018 | |
| Chestnuts | 0120040 | European Union | 0.01* | 26/06/2018 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.01* | 26/06/2018 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 26/06/2018 | |
| Macadamias | 0120070 | European Union | 0.01* | 26/06/2018 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 26/06/2018 | |
| Pistachios | 0120100 | European Union | 0.01* | 26/06/2018 | |
| Pome fruits | 0130000 | European Union | 0.01* | 26/06/2018 | |
| Apples (Crab apples/wild apples, Tejocotes,) | 0130010 | European Union | 0.01* | 26/06/2018 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Dissipation kinetics, pre-harvest residue limits, and hazard quotient assessmentsof pesticides flubendiamide and fluopicolide in Korean melon (Cucumis melo L.var. makuwa) grown under regulated conditions in plastic greenhouses. | Environ Sci Pollut Res Int | 2017 Oct | 28799066 |
| Multilocation field trials for risk assessment of a combination fungicideFluopicolide + Propamocarb in tomato. | Environ Monit Assess | 2016 Nov | 27709463 |
| Determination of Fluopicolide in Livestock Products and Seafood by LC-MS/MS. | Shokuhin Eiseigaku Zasshi | 2016 | 27558226 |
| [Determination of six novel amide fungicides in vegetables and fruits by liquidchromatography-tandem mass spectrometry]. | Se Pu | 2013 Oct | 24432637 |
| Chemical control of downy mildew on lettuce and basil under greenhouse. | Commun Agric Appl Biol Sci | 2009 | 20222581 |