Oxasulfuron
(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 | Oxasulfuron(F05116) |
| 2D Structure | |
| Description | Oxasulfuron is a short residual post-emergence herbicide intended for treating crops such as soybeans. It is taken up by the roots and shoots and translocated to the meristematic tissue. Treated weeds die 1-3 weeks after application. |
| FRCD ID | F05116 |
| CAS Number | 144651-06-9 |
| PubChem CID | 86443 |
| Formula | C17H18N4O6S |
| IUPAC Name | oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate |
| InChI Key | IOXAXYHXMLCCJJ-UHFFFAOYSA-N |
| InChI | InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23) |
| Canonical SMILES | CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C |
| Isomeric SMILES | CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C |
| Synonyms |
Oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
Oxasulfuron
144651-06-9
Expert
Oxasulfuron [ISO]
CGA-277476 Herbicide
CGA-277476
EP-A 0496701
UNII-698F069J44
698F069J44
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Sulfonylureas |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrimidinyl-2-sulfonylureas |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrimidinyl-2-sulfonylurea - Benzenesulfonamide - Benzoate ester - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid ester - Carbonic acid derivative - Oxetane - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrimidinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a pyrimidine ring which is substituted with a sulfonylurea at the ring 2-position. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 406.413 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Complexity | 668 |
| Monoisotopic Mass | 406.095 |
| Exact Mass | 406.095 |
| XLogP | 1.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| 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- | 0.7655 |
| Human Intestinal Absorption | HIA+ | 0.8687 |
| Caco-2 Permeability | Caco2- | 0.6439 |
| P-glycoprotein Substrate | Non-substrate | 0.6535 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5914 |
| Non-inhibitor | 0.9755 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8521 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5055 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6436 |
| CYP450 2D6 Substrate | Non-substrate | 0.8374 |
| CYP450 3A4 Substrate | Non-substrate | 0.5962 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7509 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6267 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8927 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7001 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8579 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7410 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9868 |
| Non-inhibitor | 0.8034 | |
| AMES Toxicity | Non AMES toxic | 0.6555 |
| Carcinogens | Non-carcinogens | 0.7813 |
| Fish Toxicity | Low FHMT | 0.5332 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8233 |
| Honey Bee Toxicity | Low HBT | 0.8301 |
| Biodegradation | Not ready biodegradable | 0.9948 |
| Acute Oral Toxicity | III | 0.5945 |
| Carcinogenicity (Three-class) | Non-required | 0.5401 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1555 | LogS |
| Caco-2 Permeability | 0.2563 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1756 | LD50, mol/kg |
| Fish Toxicity | 1.5986 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4332 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| 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 | 0.01* | 11/10/2014 | |
| 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 | 0.02* | 11/10/2014 | |
| 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* | 11/10/2014 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 11/10/2014 | |
| Figs | 0161020 | European Union | 0.01* | 11/10/2014 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.01* | 11/10/2014 | |
| 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* | 11/10/2014 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 11/10/2014 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 11/10/2014 | |
| 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* | 11/10/2014 | |
| Others (2) | 0110990 | European Union | 0.01* | 11/10/2014 | |
| Tree nuts | 0120000 | European Union | 0.01* | 11/10/2014 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 11/10/2014 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 11/10/2014 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 11/10/2014 | |
| Chestnuts | 0120040 | European Union | 0.01* | 11/10/2014 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.01* | 11/10/2014 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 11/10/2014 | |
| Macadamias | 0120070 | European Union | 0.01* | 11/10/2014 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 11/10/2014 |
Targets
- General Function:
- Ubiquitin protein ligase binding
- Specific Function:
- Receptor for TNFSF5/CD40LG. Transduces TRAF6- and MAP3K8-mediated signals that activate ERK in macrophages and B cells, leading to induction of immunoglobulin secretion.
- Gene Name:
- CD40
- Uniprot ID:
- P25942
- Molecular Weight:
- 30618.76 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:
- 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 ]