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 |