Fenoxaprop-P
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Basic Info
| Common Name | Fenoxaprop-P(F06273) |
| 2D Structure | |
| FRCD ID | F06273 |
| CAS Number | 113158-40-0 |
| PubChem CID | 11949285 |
| Formula | C16H12ClNO5 |
| IUPAC Name | (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid |
| InChI Key | MPPOHAUSNPTFAJ-SECBINFHSA-N |
| InChI | InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)/t9-/m1/s1 |
| Canonical SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl |
| Isomeric SMILES | C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl |
| Synonyms |
UNII-9U4W2QEC5Q
(R)-2-[4-(6-CHLORO-1,3-BENZOXAZOL-2-YLOXY)PHENOXY]PROPIONIC ACID
Fenoxaprop-P
113158-40-0
9U4W2QEC5Q
Fenoxaprop-P [ISO]
Fenoxaprop-P (R-enantiomer)
(R)-2-(4-((6-Chloro-2-benzoxazolyl)oxy)phenoxy)propanoic acid
Fenoxaprop P
Propanoic acid, 2-(4-((6-chloro-2-benzoxazolyl)oxy)phenoxy)-, (R)-
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | 2-phenoxypropionic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryloxyphenoxypropionic acids |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Aryloxyphenoxypropionic acid - Diaryl ether - Phenoxyacetate - Benzoxazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Oxazole - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an aryl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 333.724 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Complexity | 415 |
| Monoisotopic Mass | 333.04 |
| Exact Mass | 333.04 |
| XLogP | 3.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.9655 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5582 |
| P-glycoprotein Substrate | Non-substrate | 0.7274 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9532 |
| Non-inhibitor | 0.7140 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9123 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4560 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6943 |
| CYP450 2D6 Substrate | Non-substrate | 0.5225 |
| CYP450 3A4 Substrate | Substrate | 0.5468 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7477 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8787 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8978 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7370 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8540 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5366 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9734 |
| Non-inhibitor | 0.9153 | |
| AMES Toxicity | Non AMES toxic | 0.5873 |
| Carcinogens | Non-carcinogens | 0.9319 |
| Fish Toxicity | High FHMT | 0.9794 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9864 |
| Honey Bee Toxicity | High HBT | 0.6771 |
| Biodegradation | Not ready biodegradable | 0.9962 |
| Acute Oral Toxicity | III | 0.8031 |
| Carcinogenicity (Three-class) | Danger | 0.4292 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8896 | LogS |
| Caco-2 Permeability | 0.6956 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2082 | LD50, mol/kg |
| Fish Toxicity | 0.2594 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6288 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Others (2) | 0161990 | European Union | 0.1 | 01/09/2008 | |
| Kiwi fruits (green, red, yellow) | 0162010 | European Union | 0.1 | 01/09/2008 | |
| Cherimoyas (Elephant apples, Ilamas, Mammey sapotes, Marmeladedos, Pulasans, Rambutans/hairy litchis, Sapodillas, Sweetsops/sugar apples, Wild sweetsops/custard apples,) | 0163060 | European Union | 0.1 | 01/09/2008 | |
| Aubergines/eggplants (Antroewas/African eggplants/gboma, Ethiopian eggplants/gilo', Pepinos, Thorn apples, Turkey berries/devil's figs/pea eggplants/pea aubergines, Kangaroo apples/poroporo,) | 0231030 | European Union | 0.1 | 01/09/2008 | |
| Chives (Chinese chives/oriental garlic/garlic chives, Ramson/wild garlic/bear's garlic,) | 0256020 | European Union | 0.1 | 01/09/2008 | |
| Peas (Asparagus peas, Chickling vetches, Chickpeas/Bengal gram, Garden peas/green peas/mangetout/snow peas/split peas/sugar peas, Pigeon peas,) | 0300030 | European Union | 0.1 | 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 | 0.1 | 01/09/2008 | |
| Strawberry (Absinth/common wormwood, Agrimony, Alfalfa/lucerne, Aloe (leaf gel), Alpine ladies mantle, Bearberry, Bilberry/European blueberry/whortleberry, Birch, Bitter orange/sour orange, Blackbe... | 0632010 | European Union | 0.1 | 01/09/2008 | |
| Rooibos (Honeybush, Honeybush, Honeybush, Honeybush,) | 0632020 | European Union | 0.1 | 01/09/2008 | |
| Valerian (Blue flag, Calamus, Couch grass, Cowslip/primrose, Echinacea, Echinacea, Echinacea, Elecampane, Fragrant sumac, Golden root, Herb bennet, Marshmallow, Mexican valerian, Pimpernel, Rhatany... | 0633010 | European Union | 0.1 | 01/09/2008 | |
| (d) any other parts of the plant (Blond psyllium (seeds, husks), Chamomile (seeds), Cherries (sweet) (stems), China/Jesuit's bark (bark), China/Jesuit's bark (bark), Cocoa (husks), Condurango (bark... | 0639000 | European Union | 0.1 | 01/09/2008 | |
| Liver | 1012030 | European Union | 0.1 | 01/09/2008 | |
| (f) poultry (Bobwhite quail, Chicken (including silkie chicken), Collared Dove, Duck, Geese, Green peafowl, Guinea fowl, Japanese quail, Muskovy duck, Mute swan, Partridge, Peafowl, Pheasant, Pigeo... | 1016000 | European Union | 0.05 | 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 | 0.1 | 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 | 0.1 | 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 | 0.1 | 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 | 0.1 | 01/09/2008 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.1 | 01/09/2008 | |
| Citrus fruits | 0110000 | European Union | 0.1 | 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 | 0.1 | 01/09/2008 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Evolution of toxicity upon hydrolysis of fenoxaprop-p-ethyl. | J Agric Food Chem | 2007 Sep 5 | 17685541 |