Ethopabate
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Basic Info
| Common Name | Ethopabate(F06115) |
| 2D Structure | |
| FRCD ID | F06115 |
| CAS Number | 59-06-3 |
| PubChem CID | 6034 |
| Formula | C12H15NO4 |
| IUPAC Name | methyl 4-acetamido-2-ethoxybenzoate |
| InChI Key | GOVWOKSKFSBNGD-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H15NO4/c1-4-17-11-7-9(13-8(2)14)5-6-10(11)12(15)16-3/h5-7H,4H2,1-3H3,(H,13,14) |
| Canonical SMILES | CCOC1=C(C=CC(=C1)NC(=O)C)C(=O)OC |
| Isomeric SMILES | CCOC1=C(C=CC(=C1)NC(=O)C)C(=O)OC |
| Synonyms |
4-Acetamido-2-ethoxybenzoesaeuremethylester
ETHOPABATE
Methyl 4-acetamido-2-ethoxybenzoate
59-06-3
Ethopabat
Benzoic acid, 4-(acetylamino)-2-ethoxy-, methyl ester
UNII-F4X3L6068O
Methyl 4-(acetylamino)-2-ethoxybenzoate
Amprol Plus (veterinary)
EINECS 200-414-3
|
| Classifies |
Predicted: Fungal Toxin
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acylaminobenzoic acid and derivatives |
| Alternative Parents |
|
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Acylaminobenzoic acid or derivatives - Acetanilide - Benzoate ester - N-acetylarylamine - Anilide - Phenoxy compound - Benzoyl - Phenol ether - N-arylamide - Alkyl aryl ether - Acetamide - Methyl ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 237.255 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 280 |
| Monoisotopic Mass | 237.1 |
| Exact Mass | 237.1 |
| XLogP | 1.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9236 |
| Human Intestinal Absorption | HIA+ | 0.9415 |
| Caco-2 Permeability | Caco2+ | 0.6477 |
| P-glycoprotein Substrate | Non-substrate | 0.8281 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8477 |
| Non-inhibitor | 0.8994 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9279 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8782 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8162 |
| CYP450 2D6 Substrate | Non-substrate | 0.7091 |
| CYP450 3A4 Substrate | Substrate | 0.5491 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5470 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5273 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9115 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5564 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8578 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7083 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9763 |
| Non-inhibitor | 0.9469 | |
| AMES Toxicity | Non AMES toxic | 0.6570 |
| Carcinogens | Non-carcinogens | 0.7561 |
| Fish Toxicity | High FHMT | 0.8615 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9506 |
| Honey Bee Toxicity | Low HBT | 0.5891 |
| Biodegradation | Ready biodegradable | 0.7202 |
| Acute Oral Toxicity | III | 0.7388 |
| Carcinogenicity (Three-class) | Non-required | 0.6245 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9728 | LogS |
| Caco-2 Permeability | 1.1241 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1226 | LD50, mol/kg |
| Fish Toxicity | 0.7338 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1400 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Chicken,Fat | Japan | 0.04ppm | |||
| Chicken,Muscle | Japan | 0.04ppm | |||
| Muscle Of Chickens | United States | 0.5ppm | |||
| Kidney Of Chickens | United States | 1.5ppm | |||
| Liver Of Chickens | United States | 1.5ppm | |||
| Chicken,Edible Offal | Japan | 0.04ppm | |||
| Other Poultry Animals,Kidney | Japan | 20ppm | |||
| Chicken,Kidney | Japan | 0.04ppm | |||
| Other Poultry Animals,Liver | Japan | 20ppm | |||
| Chicken,Liver | Japan | 0.04ppm | |||
| Other Poultry Animals,Edible Offal | Japan | 20ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Spectrofluorimetric analysis of ethopabate in veterinary formulations with application to residue determination in chicken muscles and liver. | Luminescence | 2014 Dec | 24817251 |
| Anticoccidial drugs for preventive therapy in intensively reared pheasants. | Vet Rec | 1981 Dec 19 | 7336544 |
| The short-term toxicity of some feed additives to different freshwater organisms. | Bull Environ Contam Toxicol | 1976 Jun | 938765 |