Chloroxuron
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Basic Info
| Common Name | Chloroxuron(F06180) |
| 2D Structure | |
| FRCD ID | F06180 |
| CAS Number | 1982-47-4 |
| PubChem CID | 16115 |
| Formula | C15H15ClN2O2 |
| IUPAC Name | 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea |
| InChI Key | IVUXTESCPZUGJC-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) |
| Canonical SMILES | CN(C)C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl |
| Isomeric SMILES | CN(C)C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl |
| Synonyms |
CHLOROXURON
Chloroxifenidim
Chlorphencarb
Gesamoos
Norex
TENORAN
1982-47-4
Ciba 1983
Caswell No. 217B
UNII-QER23C88ME
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Diphenylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Diphenylether - Diaryl ether - N-phenylurea - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Urea - Carbonic acid derivative - Ether - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen 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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 290.747 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 309 |
| Monoisotopic Mass | 290.082 |
| Exact Mass | 290.082 |
| XLogP | 3.5 |
| 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+ | 0.9701 |
| Human Intestinal Absorption | HIA+ | 0.9970 |
| Caco-2 Permeability | Caco2+ | 0.6297 |
| P-glycoprotein Substrate | Non-substrate | 0.6974 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8653 |
| Non-inhibitor | 0.8567 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8015 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6883 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6860 |
| CYP450 2D6 Substrate | Non-substrate | 0.7076 |
| CYP450 3A4 Substrate | Substrate | 0.6732 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8456 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6419 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8010 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8453 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5416 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9392 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7842 |
| Non-inhibitor | 0.6422 | |
| AMES Toxicity | Non AMES toxic | 0.5376 |
| Carcinogens | Non-carcinogens | 0.5955 |
| Fish Toxicity | High FHMT | 0.9068 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9906 |
| Honey Bee Toxicity | Low HBT | 0.7372 |
| Biodegradation | Not ready biodegradable | 0.9944 |
| Acute Oral Toxicity | III | 0.8032 |
| Carcinogenicity (Three-class) | Non-required | 0.4134 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.8272 | LogS |
| Caco-2 Permeability | 1.6387 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9266 | LD50, mol/kg |
| Fish Toxicity | 0.4582 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8241 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Macadamias | 0120070 | European Union | 0.02* | 30/12/2015 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 30/12/2015 | |
| 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 | |
| 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 | |
| Brazil nuts | 0120020 | European Union | 0.02* | 30/12/2015 | |
| Cashew nuts | 0120030 | European Union | 0.02* | 30/12/2015 | |
| Chestnuts | 0120040 | European Union | 0.02* | 30/12/2015 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.02* | 30/12/2015 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.02* | 30/12/2015 | |
| Pistachios | 0120100 | European Union | 0.02* | 30/12/2015 | |
| Walnuts | 0120110 | European Union | 0.02* | 30/12/2015 | |
| Others (2) | 0120990 | European Union | 0.02* | 30/12/2015 | |
| Pome fruits | 0130000 | European Union | 0.01* | 30/12/2015 | |
| Apples (Crab apples/wild apples, Tejocotes,) | 0130010 | European Union | 0.01* | 30/12/2015 |