Topramezone
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Basic Info
| Common Name | Topramezone(F05835) |
| 2D Structure | |
| FRCD ID | F05835 |
| CAS Number | 210631-68-8 |
| PubChem CID | 11302979 |
| Formula | C16H17N3O5S |
| IUPAC Name | 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one |
| InChI Key | BPPVUXSMLBXYGG-UHFFFAOYSA-N |
| InChI | InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3 |
| Canonical SMILES | CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C |
| Isomeric SMILES | CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C |
| Synonyms |
[3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)phenyl](5-hydroxy-1-methyl-1H-pyrazol-4-yl)methanone
Topramezone
210631-68-8
UNII-W4934JAQ65
W4934JAQ65
benzuocaotong
Armezon
Clio
(3-(4,5-dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)phenyl)(5-hydroxy-1-methyl-1H-pyrazol-4-yl)methanone
[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-(5-hydroxy-1-methylpyrazol-4-yl)methanone
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoyl derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoylpyrazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzoylpyrazole - Aryl-phenylketone - Benzenesulfonyl group - Aryl ketone - Toluene - Pyrazolinone - Azole - Isoxazoline - Heteroaromatic compound - Pyrazole - Sulfone - Vinylogous amide - Sulfonyl - Ketone - Lactam - Oxacycle - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aldehyde - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoylpyrazoles. These are aromatic compounds containing a benzoyl group substituted with a pyrazole ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 363.388 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Complexity | 752 |
| Monoisotopic Mass | 363.089 |
| Exact Mass | 363.089 |
| XLogP | 0.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| 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+ | 0.6831 |
| Human Intestinal Absorption | HIA+ | 0.9861 |
| Caco-2 Permeability | Caco2- | 0.5965 |
| P-glycoprotein Substrate | Non-substrate | 0.8772 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9036 |
| Non-inhibitor | 0.7224 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7664 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4987 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5553 |
| CYP450 2D6 Substrate | Non-substrate | 0.8102 |
| CYP450 3A4 Substrate | Substrate | 0.6092 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7178 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5376 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8594 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5351 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6228 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6352 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9933 |
| Non-inhibitor | 0.7990 | |
| AMES Toxicity | Non AMES toxic | 0.5578 |
| Carcinogens | Non-carcinogens | 0.5327 |
| Fish Toxicity | High FHMT | 0.7043 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7712 |
| Honey Bee Toxicity | Low HBT | 0.7677 |
| Biodegradation | Not ready biodegradable | 0.8419 |
| Acute Oral Toxicity | III | 0.5416 |
| Carcinogenicity (Three-class) | Non-required | 0.5653 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9421 | LogS |
| Caco-2 Permeability | 0.7155 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5706 | LD50, mol/kg |
| Fish Toxicity | 1.5118 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4404 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Horseradishes (Dandelion roots, Gentiana roots, East Indian galangal/aromatic ginger/sand galangal, Fingerroot, Galangal roots, Galangal roots, Galangal roots, Galangal roots, Ginger roots, Greater... | 0213040 | European Union | 0.01* | 01/09/2008 | |
| Cresses and other sprouts and shoots (Alfalfa/lucerne sprouts, Chinese chives/oriental garlic/garlic chives sprouts, Broccoli sprouts, Daikon/Japanese radish sprouts, Ginger shoots, Mung bean sprou... | 0251040 | European Union | 0.01* | 01/09/2008 | |
| Basil and edible flowers (Apple mint, Asiatic pennywort, Bergamot mint/eau-de-Cologne mint, Corsican mint, Courgette (edible flowers), Gingermint, Greek bush basil, Hoary basil, Holy basil/tulsi, L... | 0256080 | European Union | 0.01* | 01/09/2008 | |
| OILSEEDS AND OIL FRUITS | 0400000 | European Union | 0.01 | 01/09/2008 | |
| Rapeseeds/canola seeds (Radish seeds, Turnip rape seeds,) | 0401060 | European Union | 0.01 | 01/09/2008 | |
| Rose (Almond, Bee balm, Bitter orange/sour orange, Black locust, Cat’s foot, Chrysanthemum, Cinnamon, Clary sage, Cornflower, Cowslip/primrose, Daisy, Dyer’s broom, Elder, Field poppy, Great mullei... | 0631030 | European Union | 0.02* | 01/09/2008 | |
| Apples (Crab apples/wild apples, Tejocotes,) | 0130010 | European Union | 0.01* | 01/09/2008 | |
| Pears (Nashi pears/Oriental pears, Wild pears, Ya pears/Chinese white pears,) | 0130020 | European Union | 0.01* | 01/09/2008 | |
| Plums (American plums, Beach plums, Cherry plums /myrabolans, Chickasaw plums, Chinese jujubes/red dates/Chinese dates, Damsons/ bullaces, Gages/greengages/Reine Claudes, Japanese plums, Klamath pl... | 0140040 | European Union | 0.01* | 01/09/2008 | |
| Blueberries (Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Bearberries, Bilberries/E... | 0154010 | European Union | 0.01* | 01/09/2008 | |
| Prickly pears/cactus fruits (Pitayas/dragon fruits, Red pitayas, Saguaro fruits, Yellow pitayas,) | 0162040 | European Union | 0.01* | 01/09/2008 | |
| American persimmons/Virginia kaki (Black sapotes, Green sapotes, White sapotes, Yellow sapotes/canistels,) | 0162060 | European Union | 0.01* | 01/09/2008 | |
| Cucumbers (Armenian cucumbers, Dosakayi/Indian curry cucumbers,) | 0232010 | European Union | 0.01* | 01/09/2008 | |
| Courgettes (Angled luffas/teroi, Bottle gourds/calabashes/lauki, Chayotes/christophines, Ivy gourds, Pointed gourds/parwals, Snake gourds, Sopropos/bitter melons/balsam pears, Summer squashes/zucch... | 0232030 | European Union | 0.01* | 01/09/2008 | |
| Celery leaves (Angelica (leaves and stems), Burnet, Caraway leaves, Coriander leaves, Culantro/false coriander leaves, Dill leaves, Fennel leaves, Fenugreek leaves, Herb of grace/rue, Lovage leaves... | 0256030 | European Union | 0.01* | 01/09/2008 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.01* | 01/09/2008 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 01/09/2008 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 01/09/2008 | |
| 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* | 01/09/2008 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 01/09/2008 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Several Pesticides Influence the Nutritional Content of Sweet Corn. | J Agric Food Chem | 2018 Mar 28 | 29432005 |