Foramsulfuron
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Basic Info
| Common Name | Foramsulfuron(F05726) |
| 2D Structure | |
| FRCD ID | F05726 |
| CAS Number | 173159-57-4 |
| PubChem CID | 11419598 |
| Formula | C17H20N6O7S |
| IUPAC Name | 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide |
| InChI Key | PXDNXJSDGQBLKS-UHFFFAOYSA-N |
| InChI | InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) |
| Canonical SMILES | CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC |
| Isomeric SMILES | CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC |
| Synonyms |
2-(N-((4,6-Dimethoxypyrimidin-2-yl)carbamoyl)sulfamoyl)-4-formamido-N,N-dimethylbenzamide
Foramsulfuron
173159-57-4
UNII-4XJD212JQB
4XJD212JQB
CHEMBL1243071
CHEBI:83502
2-[3-(4,6-Dimethoxy-2-pyrimidinyl)ureidosulfonyl]-4-(formamido)-N,N-dimethylbenzamide
Formasulfuron
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide
|
| 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 - Acylaminobenzoic acid or derivatives - Benzenesulfonamide - Anilide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzamide - Benzoyl - N-arylamide - Alkyl aryl ether - Pyrimidine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Tertiary carboxylic acid amide - Organosulfonic acid or derivatives - Sulfonyl - Carboxamide group - Carbonic acid derivative - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - 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 | 452.442 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 7 |
| Complexity | 732 |
| Monoisotopic Mass | 452.111 |
| Exact Mass | 452.111 |
| XLogP | 0.5 |
| 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+ | 0.5602 |
| Human Intestinal Absorption | HIA+ | 0.9331 |
| Caco-2 Permeability | Caco2- | 0.6019 |
| P-glycoprotein Substrate | Non-substrate | 0.6964 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6834 |
| Non-inhibitor | 0.8988 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8873 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6265 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5000 |
| CYP450 2D6 Substrate | Non-substrate | 0.8635 |
| CYP450 3A4 Substrate | Non-substrate | 0.6450 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8581 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6839 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9265 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8431 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8004 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7439 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9808 |
| Non-inhibitor | 0.6659 | |
| AMES Toxicity | Non AMES toxic | 0.7400 |
| Carcinogens | Non-carcinogens | 0.7301 |
| Fish Toxicity | High FHMT | 0.9193 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6669 |
| Honey Bee Toxicity | Low HBT | 0.8477 |
| Biodegradation | Not ready biodegradable | 0.9967 |
| Acute Oral Toxicity | III | 0.7332 |
| Carcinogenicity (Three-class) | Non-required | 0.5886 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4542 | LogS |
| Caco-2 Permeability | 0.7268 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9071 | LD50, mol/kg |
| Fish Toxicity | 1.6751 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4541 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Sunflower Seed | Britain | 0.01mg/kg | |||
| Beetroot | Britain | 0.01mg/kg | |||
| Other Small Fruit & Berries (Other Than Wild) | Britain | 0.01mg/kg | |||
| Sesame Seed | Britain | 0.01mg/kg | |||
| Poppy Seed | Britain | 0.01mg/kg | |||
| Peanuts | Britain | 0.01mg/kg | |||
| Linseed | Britain | 0.01mg/kg | |||
| Other Pulses | Britain | 0.01mg/kg | |||
| Lupins | Britain | 0.01mg/kg | |||
| Peas | Britain | 0.01mg/kg | |||
| Lentils | Britain | 0.01mg/kg | |||
| Beans | Britain | 0.01mg/kg | |||
| Wild Mushrooms | Britain | 0.01mg/kg | |||
| Cultivated Mushrooms | Britain | 0.01mg/kg | |||
| Other Stem Vegetables | Britain | 0.01mg/kg | |||
| Rhubarb | Britain | 0.01mg/kg | |||
| Leeks | Britain | 0.01mg/kg | |||
| Globe Artichokes | Britain | 0.01mg/kg | |||
| Fennel | Britain | 0.01mg/kg | |||
| Celery | Britain | 0.01mg/kg |