Pencycuron
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Basic Info
| Common Name | Pencycuron(F06203) |
| 2D Structure | |
| FRCD ID | F06203 |
| CAS Number | 66063-05-6 |
| PubChem CID | 91692 |
| Formula | C19H21ClN2O |
| IUPAC Name | 1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea |
| InChI Key | OGYFATSSENRIKG-UHFFFAOYSA-N |
| InChI | InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) |
| Canonical SMILES | C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 |
| Isomeric SMILES | C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 |
| Synonyms |
1-(4-chlorobenzyl)-1-cyclopentyl-3-phenylurea
Pencycuron
Monceren
66063-05-6
Caswell No. 638A
Pencycuron [BSI:ISO]
BAY ntn 19701
N-((4-Chlorophenyl)methyl)-N-cyclopentyl-N'-phenylurea
UNII-GCH2G449HP
EINECS 266-096-3
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Chlorobenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Chlorobenzene - Aryl chloride - Aryl halide - Isourea - Carboximidic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 328.84 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 370 |
| Monoisotopic Mass | 328.134 |
| Exact Mass | 328.134 |
| XLogP | 4.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| 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+ | 0.9905 |
| Human Intestinal Absorption | HIA+ | 0.9804 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.6959 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7200 |
| Non-inhibitor | 0.6124 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5941 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7301 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7279 |
| CYP450 2D6 Substrate | Non-substrate | 0.6535 |
| CYP450 3A4 Substrate | Substrate | 0.5194 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5395 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5575 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6234 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8755 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5419 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9516 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5298 |
| Non-inhibitor | 0.5114 | |
| AMES Toxicity | Non AMES toxic | 0.6824 |
| Carcinogens | Non-carcinogens | 0.8168 |
| Fish Toxicity | High FHMT | 0.9712 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9994 |
| Honey Bee Toxicity | Low HBT | 0.8949 |
| Biodegradation | Not ready biodegradable | 0.9958 |
| Acute Oral Toxicity | III | 0.7754 |
| Carcinogenicity (Three-class) | Non-required | 0.5412 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.8473 | LogS |
| Caco-2 Permeability | 1.4447 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8493 | LD50, mol/kg |
| Fish Toxicity | 1.1274 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0315 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Safflower Seeds | Japan | 0.1ppm | |||
| Passion Fruit | Japan | 0.1ppm | |||
| Corn(Maize) | Japan | 0.1ppm | |||
| Lettuce(Including Cos Lettuce And Leaf Lettuce) | Japan | 1ppm | |||
| Yam | Japan | 0.5ppm | |||
| Potato | Japan | 0.5ppm | |||
| Other Herbs | Japan | 1ppm | |||
| Other Spices | Japan | 1ppm | |||
| Hop | Japan | 0.1ppm | |||
| Cacao Beans | Japan | 0.1ppm | |||
| Coffee Beans | Japan | 0.1ppm | |||
| Tea | Japan | 0.1ppm | |||
| Other Nuts | Japan | 0.1ppm | |||
| Walnut | Japan | 0.1ppm | |||
| Almond | Japan | 0.1ppm | |||
| Pecan | Japan | 0.1ppm | |||
| Chestnut | Japan | 0.1ppm | |||
| Ginkgo Nut | Japan | 0.1ppm | |||
| Other Oil Seeds | Japan | 0.1ppm | |||
| Rapeseeds | Japan | 0.1ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Role of pencycuron in aflatoxin production and cotton seed protection. | J Nat Toxins | 2001 May | 11405276 |