Monolinuron
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Basic Info
| Common Name | Monolinuron(F05864) |
| 2D Structure | |
| FRCD ID | F05864 |
| CAS Number | 1746-81-2 |
| PubChem CID | 15629 |
| Formula | C9H11ClN2O2 |
| IUPAC Name | 3-(4-chlorophenyl)-1-methoxy-1-methylurea |
| InChI Key | LKJPSUCKSLORMF-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) |
| Canonical SMILES | CN(C(=O)NC1=CC=C(C=C1)Cl)OC |
| Isomeric SMILES | CN(C(=O)NC1=CC=C(C=C1)Cl)OC |
| Synonyms |
Monolinuron [BSI:ISO]
MONOLINURON
1746-81-2
3-(4-Chlorophenyl)-1-methoxy-1-methylurea
Monorotox
Premalin
Aresin
Arezin
Arezine
Caswell No. 207D
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | N-phenylureas |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-phenylureas |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | N-phenylurea - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carbonic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 214.649 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 193 |
| Monoisotopic Mass | 214.051 |
| Exact Mass | 214.051 |
| XLogP | 2.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9695 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5915 |
| P-glycoprotein Substrate | Non-substrate | 0.8496 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9337 |
| Non-inhibitor | 0.9082 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9404 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7446 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7253 |
| CYP450 2D6 Substrate | Non-substrate | 0.8302 |
| CYP450 3A4 Substrate | Substrate | 0.5179 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7109 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5756 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8543 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6546 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8614 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6997 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9434 |
| Non-inhibitor | 0.9100 | |
| AMES Toxicity | Non AMES toxic | 0.5666 |
| Carcinogens | Non-carcinogens | 0.5540 |
| Fish Toxicity | High FHMT | 0.8091 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9960 |
| Honey Bee Toxicity | Low HBT | 0.8272 |
| Biodegradation | Not ready biodegradable | 0.9905 |
| Acute Oral Toxicity | III | 0.8010 |
| Carcinogenicity (Three-class) | Non-required | 0.4659 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6327 | LogS |
| Caco-2 Permeability | 1.9187 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1073 | LD50, mol/kg |
| Fish Toxicity | 1.1934 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5881 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Garlic | Japan | 0.05ppm | |||
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 30/12/2015 | |
| (d) other small fruits and berries | 0154000 | European Union | 0.01* | 30/12/2015 | |
| Cranberries (Cloudberries, Crowberries, Crowberries, Crowberries, Crowberries, Muntries, Partridge berries, Small cranberries/European cranberries,) | 0154020 | European Union | 0.01* | 30/12/2015 | |
| Parsley roots/Hamburg roots parsley (Angelica roots, Burnet saxifrage roots, Lovage roots, Nettle roots, Other species of the genus Urtica, not elsewhere mentioned, Turnip-rooted chervils,) | 0213070 | European Union | 0.01* | 30/12/2015 | |
| Basil and edible flowers (Apple mint, Asiatic pennywort, Bergamot mint/eau-de-Cologne mint, Corsican mint, Courgette (edible flowers), Gingermint, Greek bush basil, Hoary basil, Holy basil/tulsi, L... | 0256080 | European Union | 0.02* | 30/12/2015 | |
| Meat, Fat & Preparations Of Meat | Britain | 0.05mg/kg | |||
| Watermelons | Britain | 0.05mg/kg | |||
| Other Root And Tuber Vegetables | Britain | 0.05mg/kg | |||
| Chicken,Fat | Japan | 0.05ppm | |||
| Other Poultry Animals,Muscle | Japan | 0.05ppm | |||
| Kidney | 1016040 | European Union | 0.01* | 30/12/2015 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 30/12/2015 | |
| 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* | 30/12/2015 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 30/12/2015 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 30/12/2015 | |
| 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* | 30/12/2015 | |
| Others (2) | 0110990 | European Union | 0.01* | 30/12/2015 | |
| Tree nuts | 0120000 | European Union | 0.02* | 30/12/2015 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.02* | 30/12/2015 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Use of a hypercrosslinked triphenylamine polymer as an efficient adsorbent forthe enrichment of phenylurea herbicides. | J Chromatogr A | 2018 Feb 23 | 29397984 |
| Preparation of a magnetic porous organic polymer for the efficient extraction of phenylurea herbicides. | J Chromatogr A | 2017 Oct 13 | 28888678 |
| Balance between herbicidal activity and toxicity effect: a case study of thejoint effects of triazine and phenylurea herbicides on Selenastrum capricornutum and Photobacterium phosphoreum. | Aquat Toxicol | 2014 May | 24681700 |
| Plastid-bearing sea slugs fix CO2 in the light but do not require photosynthesis to survive. | Proc Biol Sci | 2013 Nov 20 | 24258718 |
| Assessment of the leaching potential of 12 substituted phenylurea herbicides intwo agricultural soils under laboratory conditions. | J Agric Food Chem | 2012 May 30 | 22578198 |
| Determination of phenylurea and triazine herbicides in milk by microwave assistedionic liquid microextraction high-performance liquid chromatography. | Talanta | 2010 Sep 15 | 20801343 |
| Application of solid-phase microextraction for determining phenylurea herbicides and their homologous anilines from vegetables. | J Chromatogr A | 2004 Jul 9 | 15296383 |
| Determination of phenylurea herbicide residues in vegetables by liquidchromatography after gel permeation chromatography and Florisil cartridgecleanup. | J AOAC Int | 1998 Sep-Oct | 9772748 |