Daimuron
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | Daimuron(F11128) |
| 2D Structure | |
| FRCD ID | F11128 |
| CAS Number | 42609-52-9 |
| PubChem CID | 39238 |
| Formula | C17H20N2O |
| IUPAC Name | 1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea |
| InChI Key | NNYRZQHKCHEXSD-UHFFFAOYSA-N |
| InChI | InChI=1S/C17H20N2O/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H2,18,19,20) |
| Canonical SMILES | CC1=CC=C(C=C1)NC(=O)NC(C)(C)C2=CC=CC=C2 |
| Isomeric SMILES | CC1=CC=C(C=C1)NC(=O)NC(C)(C)C2=CC=CC=C2 |
| Synonyms |
Daimuron
Dimuron
DYMRON
42609-52-9
Dymrone
Shouron
Daimuron [ISO]
SK 23 (herbicide)
UNII-D9676S9U11
Showrone
|
| 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 - Toluene - Isourea - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen 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 | 268.36 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 313 |
| Monoisotopic Mass | 268.158 |
| Exact Mass | 268.158 |
| XLogP | 3.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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+ | 0.9510 |
| Human Intestinal Absorption | HIA+ | 0.9657 |
| Caco-2 Permeability | Caco2+ | 0.5522 |
| P-glycoprotein Substrate | Non-substrate | 0.6215 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8662 |
| Non-inhibitor | 0.8373 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9043 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6862 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6111 |
| CYP450 2D6 Substrate | Non-substrate | 0.7519 |
| CYP450 3A4 Substrate | Non-substrate | 0.5604 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6085 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.7463 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9176 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7355 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5258 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8554 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9820 |
| Non-inhibitor | 0.8821 | |
| AMES Toxicity | Non AMES toxic | 0.9756 |
| Carcinogens | Non-carcinogens | 0.6371 |
| Fish Toxicity | High FHMT | 0.8569 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9881 |
| Honey Bee Toxicity | Low HBT | 0.7775 |
| Biodegradation | Not ready biodegradable | 0.9949 |
| Acute Oral Toxicity | III | 0.6776 |
| Carcinogenicity (Three-class) | Non-required | 0.4548 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9643 | LogS |
| Caco-2 Permeability | 1.5491 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8538 | LD50, mol/kg |
| Fish Toxicity | 1.1989 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9475 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 0.1ppm |