Aminopyralid
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Basic Info
| Common Name | Aminopyralid(F05754) |
| 2D Structure | |
| FRCD ID | F05754 |
| CAS Number | 150114-71-9 |
| PubChem CID | 213012 |
| Formula | C6H4Cl2N2O2 |
| IUPAC Name | 4-amino-3,6-dichloropyridine-2-carboxylic acid |
| InChI Key | NIXXQNOQHKNPEJ-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12) |
| Canonical SMILES | C1=C(C(=C(N=C1Cl)C(=O)O)Cl)N |
| Isomeric SMILES | C1=C(C(=C(N=C1Cl)C(=O)O)Cl)N |
| Synonyms |
Aminopyralid
150114-71-9
4-amino-3,6-dichloropicolinic acid
4-amino-3,6-dichloropyridine-2-carboxylic acid
UNII-9S4EMJ60LF
2-Pyridinecarboxylic acid, 4-amino-3,6-dichloro-
4-amino-3,6-dichloro-2-pyridinecarboxylic acid
9S4EMJ60LF
CHEBI:62962
NIXXQNOQHKNPEJ-UHFFFAOYSA-N
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Pyridinecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridinecarboxylic acids |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyridine carboxylic acid - Polyhalopyridine - Aminopyridine - 2-halopyridine - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - 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 pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 207.01 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Complexity | 190 |
| Monoisotopic Mass | 205.965 |
| Exact Mass | 205.965 |
| XLogP | 1.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.8157 |
| Human Intestinal Absorption | HIA+ | 0.9179 |
| Caco-2 Permeability | Caco2+ | 0.6613 |
| P-glycoprotein Substrate | Non-substrate | 0.8324 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9880 |
| Non-inhibitor | 0.9827 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9293 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5648 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8512 |
| CYP450 2D6 Substrate | Non-substrate | 0.9018 |
| CYP450 3A4 Substrate | Non-substrate | 0.7613 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6256 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8916 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9196 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9515 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8329 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9173 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9885 |
| Non-inhibitor | 0.9582 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.7854 |
| Fish Toxicity | Low FHMT | 0.6068 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6205 |
| Honey Bee Toxicity | Low HBT | 0.9051 |
| Biodegradation | Not ready biodegradable | 0.9932 |
| Acute Oral Toxicity | IV | 0.6154 |
| Carcinogenicity (Three-class) | Non-required | 0.7237 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8128 | LogS |
| Caco-2 Permeability | 1.2693 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5001 | LD50, mol/kg |
| Fish Toxicity | 1.8758 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2302 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.01* | 23/02/2017 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 23/02/2017 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 23/02/2017 | |
| 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* | 23/02/2017 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 23/02/2017 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 23/02/2017 | |
| 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* | 23/02/2017 | |
| Others (2) | 0110990 | European Union | 0.01* | 23/02/2017 | |
| Tree nuts | 0120000 | European Union | 0.01* | 23/02/2017 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 23/02/2017 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 23/02/2017 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 23/02/2017 | |
| Chestnuts | 0120040 | European Union | 0.01* | 23/02/2017 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.01* | 23/02/2017 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 23/02/2017 | |
| Macadamias | 0120070 | European Union | 0.01* | 23/02/2017 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 23/02/2017 | |
| Pine nut kernels (Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels ... | 0120090 | European Union | 0.01* | 23/02/2017 | |
| Pistachios | 0120100 | European Union | 0.01* | 23/02/2017 | |
| Walnuts | 0120110 | European Union | 0.01* | 23/02/2017 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Effects of grazing different ergovaline concentrations on vasoactivity of bovine lateral saphenous vein. | J Anim Sci | 2018 Jun 29 | 29701794 |
| Are pesticide residues in honey related to oilseed rape treatments? | Chemosphere | 2017 Dec | 28898772 |
| Unravelling the resistance mechanisms to 2,4-D (2,4-dichlorophenoxyacetic acid)in corn poppy (Papaver rhoeas). | Pestic Biochem Physiol | 2016 Oct | 27742363 |
| The discovery of Arylex™ active and Rinskor™ active: Two novel auxin herbicides. | Bioorg Med Chem | 2016 Feb 1 | 26321602 |
| Field degradation of aminopyralid and clopyralid and microbial community responseto application in Alaskan soils. | Environ Toxicol Chem | 2016 Feb | 26313564 |
| Simultaneous determination of aminopyralid, clopyralid, and picloram residues in vegetables and fruits using ultra-performance liquid chromatography/tandem massspectrometry. | J AOAC Int | 2012 Mar-Apr | 22649944 |
| Aminopyralid soil residues affect rotational vegetable crops in Florida. | Pest Manag Sci | 2011 Jul | 21413141 |
| Phytotoxicity assay for seed production using Brassica rapa L. | Integr Environ Assess Manag | 2010 Oct | 20872651 |