Halosulfuron-Methyl
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Basic Info
| Common Name | Halosulfuron-Methyl(F05082) |
| 2D Structure | |
| Description | Halosulfuron-methyl is a selective herbicide for post-emergence control of sedges and other weeds in turf. It is also used on maize, sugarcane and rice. It interferes with the function of the acetolactate synthase enzyme, resulting in a rapid cessation of cell division and plant growth in both roots and shoots. In sulfite-sensitive individuals, skin reactions have been reported following dermal exposure. |
| FRCD ID | F05082 |
| CAS Number | 100784-20-1 |
| PubChem CID | 91763 |
| Formula | C13H15ClN6O7S |
| IUPAC Name | methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate |
| InChI Key | FMGZEUWROYGLAY-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22) |
| Canonical SMILES | CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC |
| Isomeric SMILES | CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC |
| Synonyms |
Halosulfuron-methyl
100784-20-1
Battalion
Inpool
Manage
Sandea
Sempra
Halosulfuron methyl
Permit 75WG
MON 12000
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazole carboxylic acids and derivatives |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrazole-4-carboxylic acid or derivatives - Alkyl aryl ether - Sulfonylurea - Aryl chloride - Aryl halide - Pyrimidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Aminosulfonyl compound - Methyl ester - Vinylogous halide - Vinylogous amide - Carboxylic acid ester - Azacycle - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboximidic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 434.808 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 7 |
| Complexity | 665 |
| Monoisotopic Mass | 434.041 |
| Exact Mass | 434.041 |
| XLogP | 1.3 |
| 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- | 0.7940 |
| Human Intestinal Absorption | HIA+ | 0.5316 |
| Caco-2 Permeability | Caco2- | 0.5726 |
| P-glycoprotein Substrate | Non-substrate | 0.8197 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8690 |
| Non-inhibitor | 0.9866 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9128 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5111 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5374 |
| CYP450 2D6 Substrate | Non-substrate | 0.8359 |
| CYP450 3A4 Substrate | Non-substrate | 0.6293 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8181 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5179 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9000 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6867 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8036 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8146 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9670 |
| Non-inhibitor | 0.8479 | |
| AMES Toxicity | Non AMES toxic | 0.6837 |
| Carcinogens | Non-carcinogens | 0.7015 |
| Fish Toxicity | High FHMT | 0.9961 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8946 |
| Honey Bee Toxicity | Low HBT | 0.8836 |
| Biodegradation | Not ready biodegradable | 0.9797 |
| Acute Oral Toxicity | III | 0.7189 |
| Carcinogenicity (Three-class) | Non-required | 0.6123 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6593 | LogS |
| Caco-2 Permeability | 0.4610 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9700 | LD50, mol/kg |
| Fish Toxicity | 1.6027 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5771 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Okra | Japan | 0.02ppm | |||
| Blueberry | Japan | 0.02ppm | |||
| Blackberry | Japan | 0.02ppm | |||
| Raspberry | Japan | 0.02ppm | |||
| Strawberry | Japan | 0.02ppm | |||
| Cherry | Japan | 0.02ppm | |||
| Mume Plum | Japan | 0.02ppm | |||
| Medlars | 0130040 | 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 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 01/09/2008 | |
| 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* | 01/09/2008 | |
| Others (2) | 0110990 | European Union | 0.01* | 01/09/2008 | |
| Tree nuts | 0120000 | European Union | 0.01* | 01/09/2008 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 01/09/2008 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 01/09/2008 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 01/09/2008 |