Primisulfuron-Methyl
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Basic Info
Common Name | Primisulfuron-Methyl(F05122) |
2D Structure | |
Description | Primisulfuron-methyl is a urea herbicide that is used on crop and non- crop areas for the control of grass weeds and many kinds of broad-leaved weeds. The compound is a selective postemergence systemic herbicide that is rapidly absorbed by plants and transported throughout the plant roots and foliage. The herbicide works by blocking cell growth in the active growing regions of the plant. The herbicide also acts to inhibit photosynthesis |
FRCD ID | F05122 |
CAS Number | 86209-51-0 |
PubChem CID | 101525 |
Formula | C15H12F4N4O7S |
IUPAC Name | methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate |
InChI Key | ZTYVMAQSHCZXLF-UHFFFAOYSA-N |
InChI | InChI=1S/C15H12F4N4O7S/c1-28-11(24)7-4-2-3-5-8(7)31(26,27)23-15(25)22-14-20-9(29-12(16)17)6-10(21-14)30-13(18)19/h2-6,12-13H,1H3,(H2,20,21,22,23,25) |
Canonical SMILES | COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F |
Isomeric SMILES | COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F |
Synonyms | Tell 3TN6B6S8JP Primisulfuron-methyl Beacon 86209-51-0 Rifle UNII-3TN6B6S8JP Primisulfuron methyl HSDB 7062 CGA 136872 |
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 - Methyl ester - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Carboxylic acid ester - Carbonic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Alkyl fluoride - Organohalogen compound - Organofluoride - Organooxygen compound - Carbonyl group - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alkyl halide - 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 | 468.336 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 13 |
Rotatable Bond Count | 9 |
Complexity | 707 |
Monoisotopic Mass | 468.036 |
Exact Mass | 468.036 |
XLogP | 3.6 |
Formal Charge | 0 |
Heavy Atom Count | 31 |
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- | 0.5965 |
Human Intestinal Absorption | HIA+ | 0.9232 |
Caco-2 Permeability | Caco2- | 0.5886 |
P-glycoprotein Substrate | Non-substrate | 0.8174 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.8011 |
Non-inhibitor | 0.9746 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8967 |
Distribution | ||
Subcellular localization | Mitochondria | 0.6202 |
Metabolism | ||
CYP450 2C9 Substrate | Substrate | 0.5161 |
CYP450 2D6 Substrate | Non-substrate | 0.8641 |
CYP450 3A4 Substrate | Non-substrate | 0.6950 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.7774 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.6478 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.8781 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.7475 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.8887 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7613 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9940 |
Non-inhibitor | 0.8652 | |
AMES Toxicity | Non AMES toxic | 0.7824 |
Carcinogens | Non-carcinogens | 0.8027 |
Fish Toxicity | High FHMT | 0.9462 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.8050 |
Honey Bee Toxicity | Low HBT | 0.8941 |
Biodegradation | Not ready biodegradable | 1.0000 |
Acute Oral Toxicity | IV | 0.6241 |
Carcinogenicity (Three-class) | Non-required | 0.5989 |
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -3.7012 | LogS |
Caco-2 Permeability | 0.4848 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.9483 | LD50, mol/kg |
Fish Toxicity | 1.6894 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.5458 | pIGC50, ug/L |
MRLs
Food | Product Code | Country | MRLs | Application Date | Notes |
---|---|---|---|---|---|
Other Poultry Animals,Edible Offal | Japan | 0.1ppm | |||
Other Poultry,Eggs | Japan | 0.1ppm | |||
Other Poultry Animals,Kidney | Japan | 0.1ppm | |||
Chicken,Kidney | Japan | 0.1ppm | |||
Other Poultry Animals,Liver | Japan | 0.1ppm | |||
Chicken,Liver | Japan | 0.1ppm | |||
Other Poultry Animals,Fat | Japan | 0.1ppm | |||
Chicken,Fat | Japan | 0.1ppm | |||
Other Poultry Animals,Muscle | Japan | 0.1ppm | |||
Chicken,Muscle | Japan | 0.1ppm | |||
Milk | Japan | 0.02ppm | |||
Other Terrestrial Mammals,Edible Offal | Japan | 0.1ppm | |||
Pig,Edible Offal | Japan | 0.1ppm | |||
Cattle,Edible Offal | Japan | 0.1ppm | |||
Other Terrestrial Mammals,Kidney | Japan | 0.1ppm | |||
Pig,Kidney | Japan | 0.1ppm | |||
Cattle,Kidney | Japan | 0.1ppm | |||
Other Terrestrial Mammals,Liver | Japan | 0.1ppm | |||
Pig,Liver | Japan | 0.1ppm | |||
Cattle,Liver | Japan | 0.1ppm |