Clodinafop
(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 | Clodinafop(F06260) |
| 2D Structure | |
| FRCD ID | F06260 |
| CAS Number | 114420-56-3 |
| PubChem CID | 5483847 |
| Formula | C14H11ClFNO4 |
| IUPAC Name | (2R)-2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoic acid |
| InChI Key | YUIKUTLBPMDDNQ-MRVPVSSYSA-N |
| InChI | InChI=1S/C14H11ClFNO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/t8-/m1/s1 |
| Canonical SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2F)Cl |
| Isomeric SMILES | C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2F)Cl |
| Synonyms |
UNII-I5VL6U0SD8
(2R)-2-[4-[(5-Chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic Acid
Clodinafop
114420-56-3
(R)-Clodinafop
Clodinafop free acid
CGA 193469
I5VL6U0SD8
(2R)-2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoic acid
Clodinafop [ISO]
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | 2-phenoxypropionic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryloxyphenoxypropionic acids |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryloxyphenoxypropionic acid - Diaryl ether - Phenoxyacetate - Phenoxy compound - Phenol ether - Polyhalopyridine - Alkyl aryl ether - Aryl chloride - Aryl fluoride - Aryl halide - Pyridine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an aryl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 311.693 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Complexity | 352 |
| Monoisotopic Mass | 311.036 |
| Exact Mass | 311.036 |
| XLogP | 3.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.9810 |
| Human Intestinal Absorption | HIA+ | 0.9819 |
| Caco-2 Permeability | Caco2+ | 0.5848 |
| P-glycoprotein Substrate | Non-substrate | 0.7189 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9509 |
| Non-inhibitor | 0.9887 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8969 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7500 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7243 |
| CYP450 2D6 Substrate | Non-substrate | 0.7940 |
| CYP450 3A4 Substrate | Substrate | 0.5573 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6131 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9140 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8930 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8803 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8837 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6730 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9957 |
| Non-inhibitor | 0.8792 | |
| AMES Toxicity | Non AMES toxic | 0.8584 |
| Carcinogens | Non-carcinogens | 0.9123 |
| Fish Toxicity | High FHMT | 0.5606 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8899 |
| Honey Bee Toxicity | Low HBT | 0.7398 |
| Biodegradation | Not ready biodegradable | 0.9501 |
| Acute Oral Toxicity | III | 0.5838 |
| Carcinogenicity (Three-class) | Non-required | 0.4415 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3399 | LogS |
| Caco-2 Permeability | 0.8117 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6544 | LD50, mol/kg |
| Fish Toxicity | 1.0480 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2838 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rhubarbs | 0270070 | European Union | 0.02* | 06/03/2014 | |
| Citrus fruits | 0110000 | European Union | 0.02* | 06/03/2014 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.02* | 06/03/2014 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.02* | 06/03/2014 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.02* | 06/03/2014 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.02* | 06/03/2014 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.02* | 06/03/2014 | |
| Others (2) | 0110990 | European Union | 0.02* | 06/03/2014 | |
| Tree nuts | 0120000 | European Union | 0.05* | 06/03/2014 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.05* | 06/03/2014 | |
| Brazil nuts | 0120020 | European Union | 0.05* | 06/03/2014 | |
| Cashew nuts | 0120030 | European Union | 0.05* | 06/03/2014 | |
| Chestnuts | 0120040 | European Union | 0.05* | 06/03/2014 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.05* | 06/03/2014 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.05* | 06/03/2014 | |
| Macadamias | 0120070 | European Union | 0.05* | 06/03/2014 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.05* | 06/03/2014 | |
| (e) witloofs/Belgian endives (Dandelion leaves (forced),) | 0255000 | European Union | 0.02* | 06/03/2014 | |
| Pistachios | 0120100 | European Union | 0.05* | 06/03/2014 | |
| Walnuts | 0120110 | European Union | 0.05* | 06/03/2014 |