Cinosulfuron
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Basic Info
| Common Name | Cinosulfuron(F05678) |
| 2D Structure | |
| FRCD ID | F05678 |
| CAS Number | 94593-91-6 |
| PubChem CID | 92420 |
| Formula | C15H19N5O7S |
| IUPAC Name | 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea |
| InChI Key | WMLPCIHUFDKWJU-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21) |
| Canonical SMILES | COCCOC1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OC)OC |
| Isomeric SMILES | COCCOC1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OC)OC |
| Synonyms |
Cinosulfuron
1-(4,6-Dimethoxy-1,3,5-triazin-2-yl)-3-(2-(2-methoxyethoxy)phenylsulfonyl)urea (IUPAC)
94593-91-6
Cinosulfuron [ISO]
UNII-53HYL452SB
CGA 142464
53HYL452SB
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea
Benzenesulfonamide, N-(((4,6-dimethoxy-1,3,5-triazin-2-yl)amino)carbonyl)-2-(2-methoxyethoxy)-
Benzenesulfonamide, N-[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]carbonyl]-2-(2-methoxyethoxy)-
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonamides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonamides |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzenesulfonamide - Benzenesulfonyl group - Phenol ether - Phenoxy compound - Alkoxy-s-triazine - 2-methoxy-1,3,5-triazine - Alkyl aryl ether - 1,3,5-triazine - Triazine - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Sulfonyl - Ether - Azacycle - Organoheterocyclic compound - Dialkyl ether - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 413.405 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 9 |
| Complexity | 576 |
| Monoisotopic Mass | 413.101 |
| Exact Mass | 413.101 |
| XLogP | 1.4 |
| 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+ | 0.6410 |
| Human Intestinal Absorption | HIA+ | 0.9050 |
| Caco-2 Permeability | Caco2- | 0.6590 |
| P-glycoprotein Substrate | Non-substrate | 0.5484 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5912 |
| Non-inhibitor | 0.7753 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7867 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5605 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5355 |
| CYP450 2D6 Substrate | Non-substrate | 0.8260 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5835 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5278 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8967 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6534 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5242 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5546 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9137 |
| Non-inhibitor | 0.6442 | |
| AMES Toxicity | Non AMES toxic | 0.6290 |
| Carcinogens | Non-carcinogens | 0.8032 |
| Fish Toxicity | High FHMT | 0.8096 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8845 |
| Honey Bee Toxicity | Low HBT | 0.8034 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | IV | 0.6192 |
| Carcinogenicity (Three-class) | Non-required | 0.5490 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4062 | LogS |
| Caco-2 Permeability | 0.4678 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6316 | LD50, mol/kg |
| Fish Toxicity | 1.4495 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5154 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 0.1ppm | |||
| Rice | Korea | 0.05ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Multi-class methodology to determine pesticides and mycotoxins in green tea and royal jelly supplements by liquid chromatography coupled to Orbitrap high resolution mass spectrometry. | Food Chem | 2016 Apr 15 | 26617033 |