Glufosinate-Ammonium
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Basic Info
| Common Name | Glufosinate-Ammonium(F06112) |
| 2D Structure | |
| FRCD ID | F06112 |
| CAS Number | 77182-82-2 |
| PubChem CID | 11564649 |
| Formula | C5H15N2O4P |
| IUPAC Name | 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane |
| InChI Key | ZBMRKNMTMPPMMK-UHFFFAOYSA-N |
| InChI | InChI=1S/C5H12NO4P.H3N/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3 |
| Canonical SMILES | CP(=O)(CCC(C(=O)O)N)O.N |
| Isomeric SMILES | CP(=O)(CCC(C(=O)O)N)O.N |
| Synonyms |
Gluphosinate ammonium
Glufosinate-ammonium
GLUFOSINATE AMMONIUM
77182-82-2
Ammonium glufusinate
DL-Phosphinothricin
Basta F1
Liberty (pesticide)
Finale 14SL
Ignite ISC Herbicide
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-amino acid - Fatty acid - Carboxylic acid salt - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organic zwitterion - Primary amine - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 198.159 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Complexity | 193 |
| Monoisotopic Mass | 198.077 |
| Exact Mass | 198.077 |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7476 |
| Human Intestinal Absorption | HIA- | 0.9156 |
| Caco-2 Permeability | Caco2- | 0.6924 |
| P-glycoprotein Substrate | Substrate | 0.5433 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9655 |
| Non-inhibitor | 1.0000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9447 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5650 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7542 |
| CYP450 2D6 Substrate | Non-substrate | 0.8023 |
| CYP450 3A4 Substrate | Non-substrate | 0.6298 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7162 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9279 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9397 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9330 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8645 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 1.0000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9773 |
| Non-inhibitor | 0.9508 | |
| AMES Toxicity | Non AMES toxic | 0.8346 |
| Carcinogens | Non-carcinogens | 0.9014 |
| Fish Toxicity | Low FHMT | 0.6430 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9516 |
| Honey Bee Toxicity | Low HBT | 0.7950 |
| Biodegradation | Not ready biodegradable | 0.5608 |
| Acute Oral Toxicity | III | 0.6242 |
| Carcinogenicity (Three-class) | Non-required | 0.6496 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9592 | LogS |
| Caco-2 Permeability | -0.6376 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6708 | LD50, mol/kg |
| Fish Toxicity | 2.1088 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5241 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.05 | 14/01/2017 | |
| Dewberries (Boysenberries, Loganberries, Olallieberries, Salmonberries, Tayberries, Thimbleberries, Youngberries, Other species and hybrids of genus Rubus, not elsewhere mentioned,) | 0153020 | European Union | 0.03* | 14/01/2017 | |
| Blueberries (Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Bearberries, Bilberries/E... | 0154010 | European Union | 0.9 | 14/01/2017 | |
| Arrowroots (Lotus roots, Chinese water chestnut,) | 0212040 | European Union | 0.03* | 14/01/2017 | |
| Horseradishes (Dandelion roots, Gentiana roots, East Indian galangal/aromatic ginger/sand galangal, Fingerroot, Galangal roots, Galangal roots, Galangal roots, Galangal roots, Ginger roots, Greater... | 0213040 | European Union | 0.1 | 14/01/2017 | |
| Lettuces (Crisp lettuces/iceberg lettuces, Cutting lettuces, Head lettuces/cabbage lettuces, Romaines/cos lettuces/lollo bionda/lollo rosso,) | 0251020 | European Union | 0.4 | 14/01/2017 | |
| Cresses and other sprouts and shoots (Alfalfa/lucerne sprouts, Chinese chives/oriental garlic/garlic chives sprouts, Broccoli sprouts, Daikon/Japanese radish sprouts, Ginger shoots, Mung bean sprou... | 0251040 | European Union | 0.06 | 14/01/2017 | |
| Basil and edible flowers (Apple mint, Asiatic pennywort, Bergamot mint/eau-de-Cologne mint, Corsican mint, Courgette (edible flowers), Gingermint, Greek bush basil, Hoary basil, Holy basil/tulsi, L... | 0256080 | European Union | 0.04 | 14/01/2017 | |
| Florence fennels | 0270040 | European Union | 0.03* | 14/01/2017 | |
| Cultivated fungi (Common mushrooms/button mushrooms/champignons mushrooms, Corn smuts/ Mexican truffles, Enokitake/winter mushrooms, Fusarium venenatum, Horse mushrooms, Jew's ears/hirneola, Nameko... | 0280010 | European Union | 0.03* | 14/01/2017 | |
| Hibiscus/roselle | 0631020 | European Union | 0.1* | 14/01/2017 | |
| Rose (Almond, Bee balm, Bitter orange/sour orange, Black locust, Cat’s foot, Chrysanthemum, Cinnamon, Clary sage, Cornflower, Cowslip/primrose, Daisy, Dyer’s broom, Elder, Field poppy, Great mullei... | 0631030 | European Union | 0.1* | 14/01/2017 | |
| Strawberry (Absinth/common wormwood, Agrimony, Alfalfa/lucerne, Aloe (leaf gel), Alpine ladies mantle, Bearberry, Bilberry/European blueberry/whortleberry, Birch, Bitter orange/sour orange, Blackbe... | 0632010 | European Union | 0.1* | 14/01/2017 | |
| Bud spices | 0850000 | European Union | 0.1* | 14/01/2017 | |
| Others (2) (Birches (trunk sap), Manna ashes (trunk sap), Maples (trunk sap), Palms (trunk sap), Palms (trunk sap), Other sugar plants,) | 0900990 | European Union | 0.03* | 14/01/2017 | |
| Citrus fruits | 0110000 | European Union | 0.05 | 14/01/2017 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.05 | 14/01/2017 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.05 | 14/01/2017 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.05 | 14/01/2017 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.05 | 14/01/2017 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Performance of laying hens fed diets containing DAS-59122-7 maize grain compared with diets containing nontransgenic maize grain. | Poult Sci | 2008 Mar | 18281573 |
| Subchronic feeding study of DAS-59122-7 maize grain in Sprague-Dawley rats. | Food Chem Toxicol | 2007 Jul | 17329002 |
| Compositional assessment of event DAS-59122-7 maize using substantial equivalence. | Regul Toxicol Pharmacol | 2007 Feb | 17027131 |
| Thirteen week feeding study with transgenic maize grain containing event DAS-Ø15Ø7-1 in Sprague-Dawley rats. | Food Chem Toxicol | 2007 Apr | 17097206 |
| Glufosinate-ammonium reduces growth and aflatoxin B1 production by Aspergillus flavus. | J Food Prot | 2002 Sep | 12233863 |
| Summary of safety evaluation toxicity studies of glufosinate ammonium. | Food Chem Toxicol | 1990 May | 2379893 |