Tepraloxydim
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Basic Info
| Common Name | Tepraloxydim(F06050) |
| 2D Structure | |
| FRCD ID | F06050 |
| CAS Number | 149979-41-9 |
| PubChem CID | 6259842 |
| Formula | C17H24ClNO4 |
| IUPAC Name | 2-[1-[[(E)-3-chloroprop-2-enoxy]amino]propylidene]-5-(oxan-4-yl)cyclohexane-1,3-dione |
| InChI Key | PHXHZCIAPNNPTQ-JUFJSZMKSA-N |
| InChI | InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3/b6-3+,17-14? |
| Canonical SMILES | CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl |
| Isomeric SMILES | CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOC/C=C/Cl |
| Synonyms |
2-Cyclohexen-1-one, 2-(1-(((3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-p
Tepraloxydim
149979-41-9
Tepraloxydim [ISO]
CHEBI:81816
UNII-8QHN14BQ7F
IOYNQIMAUDJVEI-BMVIKAAMSA-N
8QHN14BQ7F
trans-2-[1-(3-Chloroallyloxyimino)propyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)-2-cyclohexen-1-one
Neto
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Oxanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Oxanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Oxane - Vinylogous amide - Ketone - Cyclic ketone - Dialkyl ether - Ether - Vinyl chloride - Vinyl halide - Haloalkene - Chloroalkene - N-organohydroxylamine - Oxacycle - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aldehyde - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organochloride - Hydrocarbon derivative - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 341.832 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Complexity | 475 |
| Monoisotopic Mass | 341.139 |
| Exact Mass | 341.139 |
| XLogP | 3.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6692 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5509 |
| P-glycoprotein Substrate | Substrate | 0.6965 |
| P-glycoprotein Inhibitor | Inhibitor | 0.9294 |
| Non-inhibitor | 0.7460 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7089 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7359 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7695 |
| CYP450 2D6 Substrate | Non-substrate | 0.8195 |
| CYP450 3A4 Substrate | Substrate | 0.6687 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6263 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6460 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8392 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5191 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5228 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6605 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Strong inhibitor | 0.7760 |
| Non-inhibitor | 0.6699 | |
| AMES Toxicity | Non AMES toxic | 0.5576 |
| Carcinogens | Non-carcinogens | 0.7784 |
| Fish Toxicity | High FHMT | 0.9747 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9911 |
| Honey Bee Toxicity | Low HBT | 0.5410 |
| Biodegradation | Not ready biodegradable | 0.9094 |
| Acute Oral Toxicity | III | 0.6308 |
| Carcinogenicity (Three-class) | Non-required | 0.4977 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3329 | LogS |
| Caco-2 Permeability | 0.8029 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5446 | LD50, mol/kg |
| Fish Toxicity | 0.9688 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5612 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Garlic | Japan | 0.5ppm | |||
| Lime | Japan | 0.05ppm | |||
| Grapefruit | Japan | 0.05ppm | |||
| Lemon | Japan | 0.05ppm | |||
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.1* | 03/04/2015 | |
| Pine nut kernels (Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels ... | 0120090 | European Union | 0.1* | 03/04/2015 | |
| Dewberries (Boysenberries, Loganberries, Olallieberries, Salmonberries, Tayberries, Thimbleberries, Youngberries, Other species and hybrids of genus Rubus, not elsewhere mentioned,) | 0153020 | European Union | 0.1* | 03/04/2015 | |
| 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* | 03/04/2015 | |
| Cassava roots/manioc (Blue taros/blue tannias, Canna, Chayotes/christophines roots, Dasheen taros, Eddoe taros, Konjac roots, Tannias/arrowleaf elephant ears/tajer,) | 0212010 | European Union | 0.1* | 03/04/2015 | |
| 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 | 0.4 | 03/04/2015 | |
| Kales (Borecoles/collards greens/curly kales, Cow cabbages/stem kales, Cow cabbages/Jersey kales, Kohlrabies leaves (6), Rape kales/Siberian kales, Portuguese kales/tronchuda kales/Portuguese cabba... | 0243020 | European Union | 1 | 03/04/2015 | |
| 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 | 0.1* | 03/04/2015 | |
| Peas (with pods) (Asparagus peas, Chickling vetches, Chickpeas/Bengal gram, Garden peas/green peas/mangetout/snow peas/split peas/sugar peas, Moringa/drumstick tree pods, Pigeon peas,) | 0260030 | European Union | 0.1* | 03/04/2015 | |
| Cultivated fungi (Common mushrooms/button mushrooms/champignons mushrooms, Corn smuts/ Mexican truffles, Enokitake/winter mushrooms, Fusarium venenatum, Horse mushrooms, Jew's ears/hirneola, Nameko... | 0280010 | European Union | 0.1* | 03/04/2015 | |
| Wheat (Durum wheat, Einkorn wheat/small spelt/one-grain wheat, Emmer wheat, Khorasan wheat, Spelt, Triticale, Other species of genus Triticum, not elsewhere mentioned,) | 0500090 | European Union | 0.1* | 03/04/2015 | |
| 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* | 03/04/2015 | |
| Others (2) | 0820990 | European Union | 0.1* | 03/04/2015 | |
| Cinnamon (Cassia, Cassia, Cassia,) | 0830010 | European Union | 0.1* | 03/04/2015 | |
| (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 | 0.1* | 03/04/2015 | |
| Sheep (Species listed with code numbers 1013000-xxx,) | 1020020 | European Union | 0.02* | 03/04/2015 |
Targets
- General Function:
- Urokinase plasminogen activator receptor activity
- Specific Function:
- Acts as a receptor for urokinase plasminogen activator. Plays a role in localizing and promoting plasmin formation. Mediates the proteolysis-independent signal transduction activation effects of U-PA. It is subject to negative-feedback regulation by U-PA which cleaves it into an inactive form.
- Gene Name:
- PLAUR
- Uniprot ID:
- Q03405
- Molecular Weight:
- 36977.62 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Steroid hydroxylase activity
- Specific Function:
- Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
- Gene Name:
- CYP2E1
- Uniprot ID:
- P05181
- Molecular Weight:
- 56848.42 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Platelet-derived growth factor binding
- Specific Function:
- Collagen type III occurs in most soft connective tissues along with type I collagen. Involved in regulation of cortical development. Is the major ligand of GPR56 in the developing brain and binding to GPR56 inhibits neuronal migration and activates the RhoA pathway by coupling GPR56 to GNA13 and possibly GNA12.
- Gene Name:
- COL3A1
- Uniprot ID:
- P02461
- Molecular Weight:
- 138564.005 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]