Paclobutrazol
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Basic Info
| Common Name | Paclobutrazol(F06183) |
| 2D Structure | |
| FRCD ID | F06183 |
| CAS Number | 82336-55-8 |
| PubChem CID | 158076 |
| Formula | C15H20ClN3O |
| IUPAC Name | (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol |
| InChI Key | RMOGWMIKYWRTKW-KGLIPLIRSA-N |
| InChI | InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m1/s1 |
| Canonical SMILES | CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O |
| Isomeric SMILES | CC(C)(C)[C@H]([C@@H](CC1=CC=C(C=C1)Cl)N2C=NC=N2)O |
| Synonyms |
(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
Paclobutrazol
76738-62-0
82336-55-8
(R,R)-paclobutrazol
(2R,3R)-Paclobutrazol
AC1L4J8N
SCHEMBL3678556
CTK3F0348
BIP7675
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenethylamines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Amphetamines and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Amphetamine or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - 1,2,4-triazole - Secondary alcohol - Azacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 293.795 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 300 |
| Monoisotopic Mass | 293.129 |
| Exact Mass | 293.129 |
| XLogP | 3.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 2 |
| 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+ | 0.9083 |
| Human Intestinal Absorption | HIA+ | 0.9966 |
| Caco-2 Permeability | Caco2+ | 0.5442 |
| P-glycoprotein Substrate | Non-substrate | 0.6784 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7945 |
| Non-inhibitor | 0.5261 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7372 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7951 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7529 |
| CYP450 2D6 Substrate | Non-substrate | 0.8496 |
| CYP450 3A4 Substrate | Substrate | 0.5995 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7057 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6920 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8418 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5166 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6433 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6627 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9069 |
| Non-inhibitor | 0.6810 | |
| AMES Toxicity | Non AMES toxic | 0.6933 |
| Carcinogens | Non-carcinogens | 0.7236 |
| Fish Toxicity | High FHMT | 0.9470 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9229 |
| Honey Bee Toxicity | Low HBT | 0.8169 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.8727 |
| Carcinogenicity (Three-class) | Non-required | 0.4763 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3655 | LogS |
| Caco-2 Permeability | 1.1546 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3230 | LD50, mol/kg |
| Fish Toxicity | 1.1712 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6380 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Others (2) | 0154990 | European Union | 0.5 | 01/09/2008 | |
| Kumquats (Marumi kumquats/round kumquats, Nagami kumquats/oval kumquats, Other species and hybrids of genus Fortunella, not elsewhere mentioned,) | 0161040 | European Union | 0.5 | 01/09/2008 | |
| (c) other root and tuber vegetables except sugar beets | 0213000 | European Union | 0.02* | 01/09/2008 | |
| 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 | 0.02* | 01/09/2008 | |
| Leaf vegetables, herbs and edible flowers | 0250000 | European Union | 0.02* | 01/09/2008 | |
| Lettuces (Crisp lettuces/iceberg lettuces, Cutting lettuces, Head lettuces/cabbage lettuces, Romaines/cos lettuces/lollo bionda/lollo rosso,) | 0251020 | European Union | 0.02* | 01/09/2008 | |
| 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 | 0.02* | 01/09/2008 | |
| Peas (without pods) (Asparagus peas, Chickling vetches, Chickpeas/Bengal gram, Garden peas/green peas/mangetout/snow peas/split peas/sugar peas, Moringa/drumstick tree pods, Pigeon peas,) | 0260040 | European Union | 0.02* | 01/09/2008 | |
| 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 | 0.02* | 01/09/2008 | |
| Sorghum (Durra/jowari/milo, Sudan grass, Other species of genus Sorghum, not elsewhere mentioned,) | 0500080 | European Union | 0.02* | 01/09/2008 | |
| Wheat (Durum wheat, Einkorn wheat/small spelt/one-grain wheat, Emmer wheat, Khorasan wheat, Spelt, Triticale, Other species of genus Triticum, not elsewhere mentioned,) | 0500090 | European Union | 0.02* | 01/09/2008 | |
| 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 | 0.02* | 01/09/2008 | |
| Edible offals (other than liver and kidney) | 1016050 | European Union | 0.02* | 01/09/2008 | |
| 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 | 0.5 | 01/09/2008 | |
| 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 | 0.5 | 01/09/2008 | |
| Citrus fruits | 0110000 | European Union | 0.5 | 01/09/2008 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.5 | 01/09/2008 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.5 | 01/09/2008 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.5 | 01/09/2008 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.5 | 01/09/2008 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Modified QuEChERS method for 24 plant growth regulators in grapes using LC-MS/MS. | J Food Drug Anal | 2018 Apr | 29567233 |
| Exogenous Abscisic Acid and Gibberellic Acid Elicit Opposing Effects on Fusarium graminearum Infection in Wheat. | Phytopathology | 2016 Sep | 27135677 |
| Multi-class methodology to determine pesticides and mycotoxins in green tea and royal jelly supplements by liquid chromatography coupled to Orbitrap high resolution mass spectrometry. | Food Chem | 2016 Apr 15 | 26617033 |
| The effect of paclobutrazol on the development of zebrafish (Danio rerio) embryos. | Zebrafish | 2014 Feb | 24131435 |
| Dissipation and enantioselective degradation of plant growth retardants paclobutrazol and uniconazole in open field, greenhouse, and laboratory soils. | Environ Sci Technol | 2013 Jan 15 | 23252595 |