Procymidone
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Basic Info
| Common Name | Procymidone(F05695) |
| 2D Structure | |
| FRCD ID | F05695 |
| CAS Number | 32809-16-8 |
| PubChem CID | 36242 |
| Formula | C13H11Cl2NO2 |
| IUPAC Name | 3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione |
| InChI Key | QXJKBPAVAHBARF-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3 |
| Canonical SMILES | CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C |
| Isomeric SMILES | CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C |
| Synonyms |
3-(3,5-Dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PROCYMIDONE
32809-16-8
Dicyclidine
Sumilex
Sumisclex
QXJKBPAVAHBARF-UHFFFAOYSA-N
S 7131
3-Azabicyclo[3.1.0]hexane-2,4-dione, 3-(3,5-dichlorophenyl)-1,5-dimethyl-
Procymidone [BSI:ISO]
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Piperidines |
| Subclass | Phenylpiperidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpiperidines |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylpiperidine - 1-phenylpyrrolidine - 1,3-dichlorobenzene - Piperidinedione - Chlorobenzene - Delta-lactam - Halobenzene - Piperidinone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide - Pyrrolidine - Pyrrole - Dicarboximide - Lactam - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organopnictogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 284.136 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 405 |
| Monoisotopic Mass | 283.017 |
| Exact Mass | 283.017 |
| XLogP | 3 |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9874 |
| Human Intestinal Absorption | HIA+ | 0.9967 |
| Caco-2 Permeability | Caco2+ | 0.5946 |
| P-glycoprotein Substrate | Non-substrate | 0.6793 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6889 |
| Non-inhibitor | 0.6828 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8506 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5138 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7443 |
| CYP450 2D6 Substrate | Non-substrate | 0.8433 |
| CYP450 3A4 Substrate | Substrate | 0.6912 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8054 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6275 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8176 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5704 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5420 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9922 |
| Non-inhibitor | 0.7726 | |
| AMES Toxicity | Non AMES toxic | 0.7170 |
| Carcinogens | Non-carcinogens | 0.7297 |
| Fish Toxicity | High FHMT | 0.9624 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9794 |
| Honey Bee Toxicity | Low HBT | 0.8566 |
| Biodegradation | Not ready biodegradable | 0.9882 |
| Acute Oral Toxicity | IV | 0.6181 |
| Carcinogenicity (Three-class) | Non-required | 0.3856 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.7373 | LogS |
| Caco-2 Permeability | 1.6965 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6392 | LD50, mol/kg |
| Fish Toxicity | 0.8092 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8112 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Horseradishes (Dandelion roots, Gentiana roots, East Indian galangal/aromatic ginger/sand galangal, Fingerroot, Galangal roots, Galangal roots, Galangal roots, Galangal roots, Ginger roots, Greater... | 0213040 | European Union | 0.01* | 07/05/2015 | |
| Tomato | New Zealand | 1mg/kg | |||
| Fludioxonil | New Zealand | 5mg/kg | |||
| Brassica vegetables (excluding brassica roots and brassica baby leaf crops) | 0240000 | European Union | 0.01* | 07/05/2015 | |
| Broccoli (Calabrese, Chinese broccoli/kai-lan, Choi sum/tsoi sam, Rapini/broccoletti/broccoli raab,) | 0241010 | European Union | 0.01* | 07/05/2015 | |
| Buckwheat and other pseudocereals (Amaranth/kiwicha, Amaranth/kiwicha, Amaranth/kiwicha, Kaniwa/canihua, Quinoa, Chia seeds,) | 0500020 | European Union | 0.01* | 07/05/2015 | |
| Common millet/proso millet (Black fonio, Canary grass, Finger millet/African millet/koracan, Foxtail millet, Job's tears, Little millet, Pearl millet, Teff/tef, White fonio,) | 0500040 | European Union | 0.01* | 07/05/2015 | |
| Fruit spices | 0820000 | European Union | 0.05* | 07/05/2015 | |
| Peppercorn (black, green and white) (Brazilian pepper, Cubeb/tailed pepper, Grain of paradise, Long pepper/pipali, Pink pepper, Sumac, West African pepper,) | 0820060 | European Union | 0.05* | 07/05/2015 | |
| (f) poultry (Bobwhite quail, Chicken (including silkie chicken), Collared Dove, Duck, Geese, Green peafowl, Guinea fowl, Japanese quail, Muskovy duck, Mute swan, Partridge, Peafowl, Pheasant, Pigeo... | 1016000 | European Union | 0.01* | 07/05/2015 | |
| Muscle | 1016010 | European Union | 0.01* | 07/05/2015 | |
| Coffee beans | 0620000 | European Union | 0.05* | 07/05/2015 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 07/05/2015 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 07/05/2015 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 07/05/2015 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 07/05/2015 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 07/05/2015 | |
| Others (2) | 0110990 | European Union | 0.01* | 07/05/2015 | |
| Tree nuts | 0120000 | European Union | 0.02* | 07/05/2015 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.02* | 07/05/2015 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Identification of Metabolism and Excretion Differences of Procymidone betweenRats and Humans Using Chimeric Mice: Implications for Differential Developmental Toxicity. | J Agric Food Chem | 2018 Feb 28 | 29313347 |
| [Enhancement of Pesticide Peak Response in GC-MS in the Presence of MultipleCo-Existing Reference Pesticides]. | Shokuhin Eiseigaku Zasshi | 2018 | 30033992 |
| Simultaneous Determination of Eight Pesticide Residues in Cowpeas by GC-ECD. | J Chromatogr Sci | 2017 Jan | 27993860 |
| Pesticide residues in propolis from Spain and Chile. An approach using nearinfrared spectroscopy. | Talanta | 2017 Apr 1 | 28153295 |
| Pesticide Residues on Three Cut Flower Species and Potential Exposure of Floristsin Belgium. | Int J Environ Res Public Health | 2016 Sep 23 | 27669276 |
| Residual Behaviors of Six Pesticides in Shiitake from Cultivation to Postharvest Drying Process and Risk Assessment. | J Agric Food Chem | 2016 Nov 30 | 27933868 |
| Monitoring Pesticide Residues in Fruits and Vegetables at Two of the BiggestFresh Produce Markets in Africa. | J Food Prot | 2016 Nov | 28221902 |
| The ability of the YAS and AR CALUX assays to detect the additive effects ofanti-androgenic fungicide mixtures. | Toxicol Lett | 2016 Jan 22 | 26602169 |
| Multiclass pesticide analysis in fruit-based baby food: A comparative study ofsample preparation techniques previous to gas chromatography-mass spectrometry. | Food Chem | 2016 Dec 1 | 27374564 |
| Effect of Chinese traditional cooking on eight pesticides residue during cowpea processing. | Food Chem | 2015 Mar 1 | 25306325 |
| Mass Spectrometry Imaging Analysis of Location of Procymidone in CucumberSamples. | J Agric Food Chem | 2015 Jul 15 | 25943531 |
| Determination of pesticides in lettuce using solid-liquid extraction with lowtemperature partitioning. | Food Chem | 2015 Aug 15 | 25794722 |
| Risk assessment for pesticides' MRL non-compliances in Poland in the years2011-2015. | Rocz Panstw Zakl Hig | 2015 | 26656412 |
| Water with low concentration of surfactant in dispersed solvent-assisted emulsiondispersive liquid-liquid microextraction for the determination of fungicides inwine. | J Agric Food Chem | 2014 Sep 17 | 25152072 |
| Assessment of DFG-S19 method for the determination of common endocrine disruptor pesticides in wine samples with an estimation of the uncertainty of theanalytical results. | Food Chem | 2013 May 1 | 23265455 |
| Probabilistic assessment of the cumulative dietary exposure of the population of Denmark to endocrine disrupting pesticides. | Food Chem Toxicol | 2013 May | 23333574 |
| Genistein and dicarboximide fungicides in infant formulae from the EU market. | Food Chem | 2013 Jan 1 | 23017401 |
| Effects of single pesticides and binary pesticide mixtures on estrone production in H295R cells. | Arch Toxicol | 2013 Dec | 23708528 |
| Processing factor for a selected group of pesticides in a wine-making process:distribution of pesticides during grape processing. | Food Addit Contam Part A Chem Anal Control Expo Risk Assess | 2013 | 23875669 |
| Pesticide residues in berries harvested from South-Eastern Poland (2009-2011). | Rocz Panstw Zakl Hig | 2013 | 23789309 |