Clofencet
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Basic Info
| Common Name | Clofencet(F05733) |
| 2D Structure | |
| FRCD ID | F05733 |
| CAS Number | 129025-54-3 |
| PubChem CID | 123627 |
| Formula | C13H11ClN2O3 |
| IUPAC Name | 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylic acid |
| InChI Key | PIZCXVUFSNPNON-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H11ClN2O3/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,18,19) |
| Canonical SMILES | CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)O |
| Isomeric SMILES | CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)O |
| Synonyms |
Clofencet
129025-54-3
UNII-Q4N3YI429F
2-(4-chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylic acid
Q4N3YI429F
2-(4-CHLOROPHENYL)-3-ETHYL-5-OXO-PYRIDAZINE-4-CARBOXYLIC ACID
4-Pyridazinecarboxylicacid, 2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-
Clofencet [ISO]
HSDB 7008
SC 1158
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Chlorobenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Chlorobenzene - Aryl chloride - Aryl halide - Pyridazine - Heteroaromatic compound - Vinylogous amide - Cyclic ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 278.692 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Complexity | 451 |
| Monoisotopic Mass | 278.046 |
| Exact Mass | 278.046 |
| XLogP | 3.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.6518 |
| Human Intestinal Absorption | HIA+ | 0.9933 |
| Caco-2 Permeability | Caco2- | 0.5063 |
| P-glycoprotein Substrate | Non-substrate | 0.6787 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8240 |
| Non-inhibitor | 0.8924 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8639 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8314 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6510 |
| CYP450 2D6 Substrate | Non-substrate | 0.8546 |
| CYP450 3A4 Substrate | Non-substrate | 0.5755 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6255 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5972 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8773 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6888 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8857 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5760 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8815 |
| Non-inhibitor | 0.9170 | |
| AMES Toxicity | Non AMES toxic | 0.8151 |
| Carcinogens | Non-carcinogens | 0.7289 |
| Fish Toxicity | High FHMT | 0.9986 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9635 |
| Honey Bee Toxicity | Low HBT | 0.9217 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.6961 |
| Carcinogenicity (Three-class) | Non-required | 0.5229 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.4822 | LogS |
| Caco-2 Permeability | 0.9409 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2046 | LD50, mol/kg |
| Fish Toxicity | 0.8744 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0520 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Milk | Japan | 0.02ppm | |||
| Other Terrestrial Mammals,Edible Offal | Japan | 0.5ppm | |||
| Pig,Edible Offal | Japan | 0.5ppm | |||
| Cattle,Edible Offal | Japan | 0.5ppm | |||
| Other Terrestrial Mammals,Kidney | Japan | 10ppm | |||
| Other Terrestrial Mammals,Muscle | Japan | 0.2ppm | |||
| Pig,Kidney | Japan | 10ppm | |||
| Other Poultry,Eggs | Japan | 1ppm | |||
| Chicken,Eggs | Japan | 1ppm | |||
| Other Poultry Animals,Edible Offal | Japan | 0.2ppm | |||
| Chicken,Edible Offal | Japan | 0.2ppm | |||
| Other Poultry Animals,Kidney | Japan | 0.2ppm | |||
| Chicken,Kidney | Japan | 0.2ppm | |||
| Other Poultry Animals,Liver | Japan | 0.2ppm | |||
| Chicken,Liver | Japan | 0.2ppm | |||
| Other Poultry Animals,Fat | Japan | 0.04ppm | |||
| Chicken,Fat | Japan | 0.04ppm | |||
| Other Poultry Animals,Muscle | Japan | 0.2ppm | |||
| Chicken,Muscle | Japan | 0.2ppm | |||
| Other Terrestrial Mammals,Liver | Japan | 0.5ppm |