Anilofos
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Basic Info
| Common Name | Anilofos(F05646) |
| 2D Structure | |
| FRCD ID | F05646 |
| CAS Number | 64249-01-0 |
| PubChem CID | 91687 |
| Formula | C13H19ClNO3PS2 |
| IUPAC Name | N-(4-chlorophenyl)-2-dimethoxyphosphinothioylsulfanyl-N-propan-2-ylacetamide |
| InChI Key | NXQDBZGWYSEGFL-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3 |
| Canonical SMILES | CC(C)N(C1=CC=C(C=C1)Cl)C(=O)CSP(=S)(OC)OC |
| Isomeric SMILES | CC(C)N(C1=CC=C(C=C1)Cl)C(=O)CSP(=S)(OC)OC |
| Synonyms |
Rico
EINECS 264-756-5
Anilofos
64249-01-0
aniloguard
Anilophos
Arozin
Anilofos [BSI:ISO]
UNII-71W48U40S6
HOE 574
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Anilides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anilides |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Anilide - Chlorobenzene - Halobenzene - Aryl halide - Dithiophosphate o-ester - Aryl chloride - Dithiophosphate s-ester - Organic dithiophosphate - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organothiophosphorus compound - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organosulfur compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 367.843 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Complexity | 382 |
| Monoisotopic Mass | 367.023 |
| Exact Mass | 367.023 |
| XLogP | 3.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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+ | 0.9834 |
| Human Intestinal Absorption | HIA+ | 0.9843 |
| Caco-2 Permeability | Caco2+ | 0.5078 |
| P-glycoprotein Substrate | Non-substrate | 0.8732 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7925 |
| Non-inhibitor | 0.9827 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8806 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7547 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7035 |
| CYP450 2D6 Substrate | Non-substrate | 0.7853 |
| CYP450 3A4 Substrate | Substrate | 0.7067 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5563 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5309 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8959 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6176 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5971 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7791 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9767 |
| Non-inhibitor | 0.7415 | |
| AMES Toxicity | Non AMES toxic | 0.7044 |
| Carcinogens | Carcinogens | 0.5937 |
| Fish Toxicity | High FHMT | 0.7887 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9901 |
| Honey Bee Toxicity | High HBT | 0.6854 |
| Biodegradation | Not ready biodegradable | 0.9898 |
| Acute Oral Toxicity | II | 0.7233 |
| Carcinogenicity (Three-class) | Non-required | 0.6586 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.3676 | LogS |
| Caco-2 Permeability | 1.2930 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.9232 | LD50, mol/kg |
| Fish Toxicity | 1.1349 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3320 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 0.05ppm | |||
| Rice | India | 0.1mg/kg | |||
| Rice | Korea | 0.05ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Surveillance for Foodborne Disease Outbreaks - United States, 2009-2015. | MMWR Surveill Summ | 2018 Jul 27 | 30048426 |
| In vitro antiviral effects of Peganum harmala seed extract and its totalalkaloids against Influenza virus. | Microb Pathog | 2017 Sep | 28629724 |
| Anti-influenza A Virus Activity of Dendrobine and Its Mechanism of Action. | J Agric Food Chem | 2017 May 10 | 28417634 |
| Characterization and mechanisms of anti-influenza virus metabolites isolated fromthe Vietnamese medicinal plant Polygonum chinense. | BMC Complement Altern Med | 2017 Mar 21 | 28327126 |
| Zika Virus and Patient Blood Management. | Anesth Analg | 2017 Jan | 27902502 |
| G45R on nonstructural protein 1 of influenza A virus contributes to virulence by increasing the expression of proinflammatory cytokines in mice. | Arch Virol | 2017 Jan | 27664027 |
| Zika Virus and the Blood Supply: What Do We Know? | Transfus Med Rev | 2017 Jan | 27569055 |
| Enhanced CD103 Expression and Reduced Frequencies of Virus-Specific CD8+ T Cells Among Airway Lymphocytes After Influenza Vaccination of Mice Deficient inVitamins A + D. | Viral Immunol | 2017 Dec | 29130830 |
| G45R mutation in the nonstructural protein 1 of A/Puerto Rico/8/1934 (H1N1)enhances viral replication independent of dsRNA-binding activity and type Iinterferon biology. | Virol J | 2016 Jul 12 | 27405392 |
| The Effect of Oseltamivir on the Disease Progression of Lethal Influenza A Virus Infection: Plasma Cytokine and miRNA Responses in a Mouse Model. | Dis Markers | 2016 | 27110056 |
| The Role of Adverse Event Reporting in the FDA Response to a Multistate Outbreak of Liver Disease Associated with a Dietary Supplement. | Public Health Rep | 2015 Sep-Oct | 26327730 |
| Bacteria as Potential Indicators of Heavy Metal Contamination in a TropicalMangrove and the Implications on Environmental and Human Health. | J Trop Life Sci | 2015 Sep | 28835856 |
| Development of influenza A(H7N9) candidate vaccine viruses with improvedhemagglutinin antigen yield in eggs. | Influenza Other Respir Viruses | 2015 Sep | 25962412 |
| Significant elevation of antiviral activity of strictinin from Pu'er tea afterthermal degradation to ellagic acid and gallic acid. | J Food Drug Anal | 2015 Mar | 28911434 |
| Is neostigmine effective in severe pufferfish-associated tetrodotoxin poisoning? | Clin Toxicol (Phila) | 2015 Jan | 25410493 |
| Protection against multiple subtypes of influenza viruses by virus-like particle vaccines based on a hemagglutinin conserved epitope. | Biomed Res Int | 2015 | 25767809 |
| Urinary biomarkers of exposure to insecticides, herbicides, and one insectrepellent among pregnant women in Puerto Rico. | Environ Health | 2014 Nov 19 | 25409771 |
| Cry1F resistance in fall armyworm Spodoptera frugiperda: single gene versuspyramided Bt maize. | PLoS One | 2014 Nov 17 | 25401494 |
| Dietary wolfberry supplementation enhances the protective effect of flu vaccineagainst influenza challenge in aged mice. | J Nutr | 2014 Feb | 24336457 |
| Application of reverse genetics for producing attenuated vaccine strains against highly pathogenic avian influenza viruses. | J Vet Med Sci | 2014 Aug | 24805906 |