Tetrachlorvinphos
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Basic Info
| Common Name | Tetrachlorvinphos(F06187) |
| 2D Structure | |
| FRCD ID | F06187 |
| CAS Number | 22248-79-9 |
| PubChem CID | 5284462 |
| Formula | C10H9Cl4O4P |
| IUPAC Name | [(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate |
| InChI Key | UBCKGWBNUIFUST-YHYXMXQVSA-N |
| InChI | InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5- |
| Canonical SMILES | COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl |
| Isomeric SMILES | COP(=O)(OC)O/C(=C\Cl)/C1=CC(=C(C=C1Cl)Cl)Cl |
| Synonyms |
22248-79-9
Tetrachlorvinphos
STIROFOS
Gardona
Stirophos
Rabon
cis-Gardona
CVMP
Debantic
Dietreen
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Styrenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Styrenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Styrene - Chlorobenzene - Halobenzene - Dialkyl phosphate - Aryl chloride - Aryl halide - Organic phosphoric acid derivative - Alkyl phosphate - Phosphoric acid ester - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 365.952 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 371 |
| Monoisotopic Mass | 363.899 |
| Exact Mass | 365.896 |
| XLogP | 3.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9531 |
| Human Intestinal Absorption | HIA+ | 0.9856 |
| Caco-2 Permeability | Caco2+ | 0.5805 |
| P-glycoprotein Substrate | Non-substrate | 0.7347 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7136 |
| Non-inhibitor | 0.9826 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9054 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8685 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8305 |
| CYP450 2D6 Substrate | Non-substrate | 0.8315 |
| CYP450 3A4 Substrate | Substrate | 0.5414 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5278 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6853 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9161 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6517 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6230 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6913 |
| Non-inhibitor | 0.8955 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.5106 |
| Fish Toxicity | High FHMT | 0.8888 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9942 |
| Honey Bee Toxicity | High HBT | 0.8976 |
| Biodegradation | Not ready biodegradable | 0.8933 |
| Acute Oral Toxicity | II | 0.7480 |
| Carcinogenicity (Three-class) | Non-required | 0.4806 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.5822 | LogS |
| Caco-2 Permeability | 0.9865 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.0200 | LD50, mol/kg |
| Fish Toxicity | 0.5535 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0431 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Chicken,Edible Offal | Japan | 0.8ppm | |||
| Japanese Radish,Leaves(Including Radish) | Japan | 0.3ppm | |||
| Other Poultry,Eggs | Japan | 0.1ppm | |||
| Chicken,Eggs | Japan | 0.1ppm | |||
| Other Poultry Animals,Edible Offal | Japan | 0.8ppm | |||
| Other Poultry Animals,Kidney | Japan | 0.8ppm | |||
| Chicken,Kidney | Japan | 0.8ppm | |||
| Other Poultry Animals,Liver | Japan | 0.8ppm | |||
| Chicken,Liver | Japan | 0.8ppm | |||
| Other Poultry Animals,Fat | Japan | 0.8ppm | |||
| Chicken,Fat | Japan | 0.8ppm | |||
| Other Poultry Animals,Muscle | Japan | 0.8ppm | |||
| Chicken,Muscle | Japan | 0.8ppm | |||
| Milk | Japan | 0.3ppm | |||
| Other Terrestrial Mammals,Edible Offal | Japan | 0.05ppm | |||
| Pig,Edible Offal | Japan | 0.8ppm | |||
| Cattle,Edible Offal | Japan | 0.8ppm | |||
| Other Terrestrial Mammals,Kidney | Japan | 0.05ppm | |||
| Pig,Kidney | Japan | 0.8ppm | |||
| Cattle,Kidney | Japan | 0.8ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Evaluation of linear regression statistical approaches for withdrawal timeestimation of veterinary drugs. | Food Chem Toxicol | 2012 Mar | 22119989 |
| Quantitative determination of amoxicillin in animal feed using liquidchromatography with tandem mass spectrometric detection. | Anal Chim Acta | 2007 Mar 14 | 17386730 |
| Qualitative assessment of human exposure to consumption of injection siteresidues. | J Vet Pharmacol Ther | 2006 Oct | 16958778 |
| [Europe and medicines: role of the EMEA]. | Ann Pharm Fr | 2000 Jul | 10915977 |
| Residue study of doxycycline and 4-epidoxycycline in pigs medicated via-drinking water. | Analyst | 1998 Dec | 10435334 |