Trinexapac-Ethyl
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Basic Info
| Common Name | Trinexapac-Ethyl(F05787) |
| 2D Structure | |
| FRCD ID | F05787 |
| CAS Number | 95266-40-3 |
| PubChem CID | 92421 |
| Formula | C13H16O5 |
| IUPAC Name | ethyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate |
| InChI Key | RVKCCVTVZORVGD-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 |
| Canonical SMILES | CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1 |
| Isomeric SMILES | CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1 |
| Synonyms |
Ethyl 4-(cyclopropyl(hydroxy)methylene)-3,5-dioxocyclohexanecarboxylate
Trinexapac-ethyl
95266-40-3
Cimectacarb
Moddus
Primo
Trinexapac-ethyl [ISO]
UNII-Q89W563T9J
CHEBI:81817
Q89W563T9J
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Vinylogous acids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Vinylogous acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Vinylogous acid - Cyclic ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Enol - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as vinylogous acids. These are organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 252.266 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Complexity | 411 |
| Monoisotopic Mass | 252.1 |
| Exact Mass | 252.1 |
| XLogP | 0.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.6375 |
| Human Intestinal Absorption | HIA+ | 0.9734 |
| Caco-2 Permeability | Caco2- | 0.5201 |
| P-glycoprotein Substrate | Non-substrate | 0.5607 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7433 |
| Non-inhibitor | 0.9529 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8121 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9320 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8303 |
| CYP450 2D6 Substrate | Non-substrate | 0.8909 |
| CYP450 3A4 Substrate | Non-substrate | 0.5115 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8309 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7678 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8270 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7262 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9519 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8654 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8814 |
| Non-inhibitor | 0.9562 | |
| AMES Toxicity | Non AMES toxic | 0.5871 |
| Carcinogens | Non-carcinogens | 0.9032 |
| Fish Toxicity | High FHMT | 0.7973 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9813 |
| Honey Bee Toxicity | High HBT | 0.8658 |
| Biodegradation | Ready biodegradable | 0.9364 |
| Acute Oral Toxicity | III | 0.6878 |
| Carcinogenicity (Three-class) | Non-required | 0.7016 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2236 | LogS |
| Caco-2 Permeability | 0.7845 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9540 | LD50, mol/kg |
| Fish Toxicity | 0.5964 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5589 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Pecan | Japan | 0.02ppm | |||
| Chestnut | Japan | 0.02ppm | |||
| Ginkgo Nut | Japan | 0.02ppm | |||
| Apple | Japan | 0.02ppm | |||
| Other Citrus Fruits | Japan | 0.02ppm | |||
| Lime | Japan | 0.02ppm | |||
| Grapefruit | Japan | 0.02ppm | |||
| Orange(Including Navel Orange) | Japan | 0.02ppm | |||
| Lemon | Japan | 0.02ppm | |||
| Citrus Natsudaidai,Whole | Japan | 0.02ppm | |||
| Unshu Orange,Pulp | Japan | 0.02ppm | |||
| Other Vegetables | Japan | 0.02ppm | |||
| Other Mushrooms | Japan | 0.02ppm | |||
| Shiitake Mushroom | Japan | 0.02ppm | |||
| Button Mushroom | Japan | 0.02ppm | |||
| Green Soybeans | Japan | 0.02ppm | |||
| Kidney Beans,Immature(With Pods) | Japan | 0.02ppm | |||
| Peas,Immature(With Pods) | Japan | 0.02ppm | |||
| Ginger | Japan | 0.02ppm | |||
| Okra | Japan | 0.02ppm |