Prohexadione
(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 | Prohexadione(F06324) |
| 2D Structure | |
| FRCD ID | F06324 |
| CAS Number | 88805-35-0 |
| PubChem CID | 184900 |
| Formula | C10H12O5 |
| IUPAC Name | 3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid |
| InChI Key | BUCOQPHDYUOJSI-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,9H,2-4H2,1H3,(H,14,15) |
| Canonical SMILES | CCC(=O)C1C(=O)CC(CC1=O)C(=O)O |
| Isomeric SMILES | CCC(=O)C1C(=O)CC(CC1=O)C(=O)O |
| Synonyms |
Prohexadione
DOCHC
88805-35-0
UNII-4PC163MD7L
4PC163MD7L
3,5-Dioxo-4-propionylcyclohexanecarboxylic acid
3,5-dioxo-4-propanoylcyclohexanecarboxylic acid
3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid
Cyclohexanecarboxylicacid, 3,5-dioxo-4-(1-oxopropyl)-
Prohexadione [ISO]
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | 1,3-dicarbonyl compounds |
| Direct Parent | Beta-diketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | 1,3-diketone - Cyclic ketone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 212.201 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Complexity | 313 |
| Monoisotopic Mass | 212.068 |
| Exact Mass | 212.068 |
| XLogP | -0.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.8711 |
| Human Intestinal Absorption | HIA+ | 0.9860 |
| Caco-2 Permeability | Caco2- | 0.5240 |
| P-glycoprotein Substrate | Non-substrate | 0.7584 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8851 |
| Non-inhibitor | 0.9821 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9124 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9046 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8354 |
| CYP450 2D6 Substrate | Non-substrate | 0.9104 |
| CYP450 3A4 Substrate | Non-substrate | 0.7168 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9882 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9539 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9358 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9439 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9528 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9914 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9176 |
| Non-inhibitor | 0.9871 | |
| AMES Toxicity | Non AMES toxic | 0.8853 |
| Carcinogens | Non-carcinogens | 0.8464 |
| Fish Toxicity | High FHMT | 0.8280 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7486 |
| Honey Bee Toxicity | High HBT | 0.7611 |
| Biodegradation | Ready biodegradable | 0.7667 |
| Acute Oral Toxicity | III | 0.7085 |
| Carcinogenicity (Three-class) | Non-required | 0.7417 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2501 | LogS |
| Caco-2 Permeability | 0.5679 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1413 | LD50, mol/kg |
| Fish Toxicity | 1.6298 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6107 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Cherries (sweet) (Black cherries, Capulins, Chokecherries, Cornelian cherries/European corniols, Nanking cherries, Sour cherries/morello cherries,) | 0140020 | European Union | 0.4 | 06/02/2018 | |
| 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* | 06/02/2018 | |
| 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 | 0.01* | 06/02/2018 | |
| 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* | 06/02/2018 | |
| 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 | 0.05* | 06/02/2018 | |
| (g) other farmed terrestrial animals (Alpaca, Bactrian camel, Capybara, Cottontail/American rabbit, Dromedary, Eland, Elk/moose, Emu, Fallow deer, Guinea pig, Hare (farmed), Llama, Nandu/greater rh... | 1017000 | European Union | 0.01* | 06/02/2018 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 06/02/2018 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 06/02/2018 | |
| 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* | 06/02/2018 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 06/02/2018 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 06/02/2018 | |
| Figs | 0161020 | European Union | 0.01* | 06/02/2018 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 06/02/2018 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 06/02/2018 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 06/02/2018 | |
| Chestnuts | 0120040 | European Union | 0.01* | 06/02/2018 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.01* | 06/02/2018 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 06/02/2018 | |
| Macadamias | 0120070 | European Union | 0.01* | 06/02/2018 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 06/02/2018 |