Cumyluron
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Basic Info
| Common Name | Cumyluron(F06223) |
| 2D Structure | |
| FRCD ID | F06223 |
| CAS Number | 99485-76-4 |
| PubChem CID | 11709249 |
| Formula | C17H19ClN2O |
| IUPAC Name | 1-[(2-chlorophenyl)methyl]-3-(2-phenylpropan-2-yl)urea |
| InChI Key | VYNOULHXXDFBLU-UHFFFAOYSA-N |
| InChI | InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21) |
| Canonical SMILES | CC(C)(C1=CC=CC=C1)NC(=O)NCC2=CC=CC=C2Cl |
| Isomeric SMILES | CC(C)(C1=CC=CC=C1)NC(=O)NCC2=CC=CC=C2Cl |
| Synonyms |
Cumyluron
99485-76-4
UNII-82H75W2NPD
1-(2-chlorobenzyl)-3-(1-methyl-1-phenylethyl)urea
82H75W2NPD
Cumyluron [ISO]
cu-myluron
SCHEMBL118815
DTXSID7052862
CHEBI:81738
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Isourea - Carboximidic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 302.802 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 340 |
| Monoisotopic Mass | 302.119 |
| Exact Mass | 302.119 |
| XLogP | 3.6 |
| 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+ | 0.9695 |
| Human Intestinal Absorption | HIA+ | 0.9932 |
| Caco-2 Permeability | Caco2+ | 0.5451 |
| P-glycoprotein Substrate | Substrate | 0.5110 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7316 |
| Non-inhibitor | 0.8909 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7386 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8357 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6651 |
| CYP450 2D6 Substrate | Non-substrate | 0.7863 |
| CYP450 3A4 Substrate | Non-substrate | 0.5182 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6407 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6657 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.5940 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8761 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.8533 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9184 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9709 |
| Non-inhibitor | 0.6360 | |
| AMES Toxicity | Non AMES toxic | 0.7527 |
| Carcinogens | Non-carcinogens | 0.7717 |
| Fish Toxicity | High FHMT | 0.9135 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9995 |
| Honey Bee Toxicity | Low HBT | 0.8001 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.5109 |
| Carcinogenicity (Three-class) | Non-required | 0.6748 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.6040 | LogS |
| Caco-2 Permeability | 1.5338 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3629 | LD50, mol/kg |
| Fish Toxicity | 1.4480 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1273 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Japanese Persimmon | Japan | 0.02ppm | |||
| Salsify | Japan | 0.02ppm | |||
| Komatsuna(Japanese Mustard Spinach) | Japan | 0.02ppm | |||
| Other Herbs | Japan | 0.02ppm | |||
| Other Spices | Japan | 0.02ppm | |||
| Hop | Japan | 0.02ppm | |||
| Cacao Beans | Japan | 0.02ppm | |||
| Coffee Beans | Japan | 0.02ppm | |||
| Other Nuts | Japan | 0.02ppm | |||
| Tea | Japan | 0.02ppm | |||
| Walnut | Japan | 0.02ppm | |||
| Almond | Japan | 0.02ppm | |||
| Pecan | Japan | 0.02ppm | |||
| Chestnut | Japan | 0.02ppm | |||
| Ginkgo Nut | Japan | 0.02ppm | |||
| Other Oil Seeds | Japan | 0.02ppm | |||
| Rapeseeds | Japan | 0.02ppm | |||
| Cotton Seeds | Japan | 0.02ppm | |||
| Safflower Seeds | Japan | 0.02ppm | |||
| Sesame Seeds | Japan | 0.02ppm |