Nitrapyrin
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Basic Info
| Common Name | Nitrapyrin(F05803) |
| 2D Structure | |
| FRCD ID | F05803 |
| CAS Number | 1929-82-4 |
| PubChem CID | 16004 |
| Formula | C6H3Cl4N |
| IUPAC Name | 2-chloro-6-(trichloromethyl)pyridine |
| InChI Key | DCUJJWWUNKIJPH-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H |
| Canonical SMILES | C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl |
| Isomeric SMILES | C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl |
| Synonyms |
2-Chloro-6-(trichloromethyl)pyridine
NITRAPYRIN
1929-82-4
N-Serve
Pyridine, 2-chloro-6-(trichloromethyl)-
Dowco-163
N-Serve nitrogen stabilizer
2-chloro-6-trichloromethylpyridine
Caswell No. 217
Nitrapyrine [ISO-French]
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Halopyridines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2-halopyridines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2-halopyridine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 230.897 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 133 |
| Monoisotopic Mass | 228.902 |
| Exact Mass | 230.899 |
| XLogP | 3.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9904 |
| Human Intestinal Absorption | HIA+ | 0.9927 |
| Caco-2 Permeability | Caco2+ | 0.8196 |
| P-glycoprotein Substrate | Non-substrate | 0.8506 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9824 |
| Non-inhibitor | 0.9927 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8332 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6843 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8654 |
| CYP450 2D6 Substrate | Non-substrate | 0.7352 |
| CYP450 3A4 Substrate | Non-substrate | 0.6978 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5884 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5411 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9369 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6544 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9369 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8280 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9451 |
| Non-inhibitor | 0.9198 | |
| AMES Toxicity | Non AMES toxic | 0.5895 |
| Carcinogens | Non-carcinogens | 0.8919 |
| Fish Toxicity | High FHMT | 0.5691 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9777 |
| Honey Bee Toxicity | High HBT | 0.5819 |
| Biodegradation | Not ready biodegradable | 0.9229 |
| Acute Oral Toxicity | III | 0.7969 |
| Carcinogenicity (Three-class) | Non-required | 0.6423 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4644 | LogS |
| Caco-2 Permeability | 1.8054 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4212 | LD50, mol/kg |
| Fish Toxicity | 1.4776 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5355 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Pig,Kidney | Japan | 0.05ppm | |||
| Other Terrestrial Mammals,Liver | Japan | 0.05ppm | |||
| Other Poultry Animals,Edible Offal | Japan | 0.05ppm | |||
| Chicken,Edible Offal | Japan | 0.05ppm | |||
| Other Poultry Animals,Kidney | Japan | 0.05ppm | |||
| Chicken,Kidney | Japan | 0.05ppm | |||
| Other Poultry Animals,Liver | Japan | 0.05ppm | |||
| Chicken,Liver | Japan | 0.05ppm | |||
| Other Poultry Animals,Fat | Japan | 0.05ppm | |||
| Chicken,Fat | Japan | 0.05ppm | |||
| Other Poultry Animals,Muscle | Japan | 0.05ppm | |||
| Chicken,Muscle | Japan | 0.05ppm | |||
| Other Terrestrial Mammals,Edible Offal | Japan | 0.05ppm | |||
| Pig,Edible Offal | Japan | 0.05ppm | |||
| Cattle,Edible Offal | Japan | 0.05ppm | |||
| Other Terrestrial Mammals,Kidney | Japan | 0.05ppm | |||
| Cattle,Kidney | Japan | 0.05ppm | |||
| Pig,Liver | Japan | 0.05ppm | |||
| Cattle,Liver | Japan | 0.05ppm | |||
| Other Terrestrial Mammals,Fat | Japan | 0.05ppm |