Metobromuron
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Basic Info
| Common Name | Metobromuron(F05843) |
| 2D Structure | |
| FRCD ID | F05843 |
| CAS Number | 3060-89-7 |
| PubChem CID | 18290 |
| Formula | C9H11BrN2O2 |
| IUPAC Name | 3-(4-bromophenyl)-1-methoxy-1-methylurea |
| InChI Key | WLFDQEVORAMCIM-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H11BrN2O2/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)Br)OC |
| Isomeric SMILES | CN(C(=O)NC1=CC=C(C=C1)Br)OC |
| Synonyms |
METOBROMURON
3060-89-7
Metbromuron
Patoran
Metobromurone
Monobromuron
Pattonex
3-(4-Bromophenyl)-1-methoxy-1-methylurea
Caswell No. 579A
CIBA-3126
|
| 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 - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carbonic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - 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 | 259.103 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 193 |
| Monoisotopic Mass | 258 |
| Exact Mass | 258 |
| XLogP | 2.4 |
| 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+ | 0.9684 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.5799 |
| P-glycoprotein Substrate | Non-substrate | 0.8431 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9021 |
| Non-inhibitor | 0.8634 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9394 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6956 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7660 |
| CYP450 2D6 Substrate | Non-substrate | 0.8238 |
| CYP450 3A4 Substrate | Non-substrate | 0.5216 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6768 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5908 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8568 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5671 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8788 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6519 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9633 |
| Non-inhibitor | 0.9006 | |
| AMES Toxicity | Non AMES toxic | 0.8647 |
| Carcinogens | Non-carcinogens | 0.6111 |
| Fish Toxicity | High FHMT | 0.7888 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9965 |
| Honey Bee Toxicity | Low HBT | 0.8049 |
| Biodegradation | Not ready biodegradable | 0.9922 |
| Acute Oral Toxicity | III | 0.7802 |
| Carcinogenicity (Three-class) | Non-required | 0.4418 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9099 | LogS |
| Caco-2 Permeability | 1.8532 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0807 | LD50, mol/kg |
| Fish Toxicity | 1.3488 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8469 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Beans | Korea | 0.2ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Assessment of the leaching potential of 12 substituted phenylurea herbicides intwo agricultural soils under laboratory conditions. | J Agric Food Chem | 2012 May 30 | 22578198 |
| Application of solid-phase microextraction for determining phenylurea herbicides and their homologous anilines from vegetables. | J Chromatogr A | 2004 Jul 9 | 15296383 |
| Multiresidue HPLC methods for phenyl urea herbicides in water. | J Agric Food Chem | 2000 Sep | 10995323 |
| Determination of phenylurea herbicide residues in vegetables by liquidchromatography after gel permeation chromatography and Florisil cartridgecleanup. | J AOAC Int | 1998 Sep-Oct | 9772748 |
| Determination of linuron in potatoes using capillary column gaschromatography/mass spectrometry. | J Assoc Off Anal Chem | 1989 Nov-Dec | 2592319 |