Simetryn
(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 | Simetryn(F05831) |
| 2D Structure | |
| FRCD ID | F05831 |
| CAS Number | 1014-70-6 |
| PubChem CID | 13905 |
| Formula | C8H15N5S |
| IUPAC Name | 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine |
| InChI Key | MGLWZSOBALDPEK-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) |
| Canonical SMILES | CCNC1=NC(=NC(=N1)SC)NCC |
| Isomeric SMILES | CCNC1=NC(=NC(=N1)SC)NCC |
| Synonyms |
2,4-Bis(ethylamino)-6-methylthio-1,3,5-triazine
Simetryn
1014-70-6
GY-Bon
Symetryne
SIMETRYNE
Cymetrin
2,4-Bis(ethylamino)-6-(methylthio)-s-triazine
2-Methylthio-4,6-bis(ethylamino)-s-triazine
Caswell No. 094B
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Triazines |
| Subclass | 1,3,5-triazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methylthio-s-triazines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Methylthio-s-triazine - Alkyl-2-thio-s-triazine - Aryl thioether - Alkylarylthioether - Heteroaromatic compound - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 213.303 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Complexity | 143 |
| Monoisotopic Mass | 213.105 |
| Exact Mass | 213.105 |
| XLogP | 2.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.8393 |
| Human Intestinal Absorption | HIA+ | 0.7702 |
| Caco-2 Permeability | Caco2- | 0.5164 |
| P-glycoprotein Substrate | Non-substrate | 0.6606 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8377 |
| Non-inhibitor | 0.8150 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7539 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5192 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8683 |
| CYP450 2D6 Substrate | Non-substrate | 0.7724 |
| CYP450 3A4 Substrate | Non-substrate | 0.7371 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8611 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6241 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8473 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8445 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8810 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5897 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9306 |
| Non-inhibitor | 0.8022 | |
| AMES Toxicity | Non AMES toxic | 0.8132 |
| Carcinogens | Non-carcinogens | 0.8803 |
| Fish Toxicity | Low FHMT | 0.8063 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8815 |
| Honey Bee Toxicity | Low HBT | 0.6435 |
| Biodegradation | Not ready biodegradable | 0.9954 |
| Acute Oral Toxicity | III | 0.8093 |
| Carcinogenicity (Three-class) | Danger | 0.3550 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3174 | LogS |
| Caco-2 Permeability | 1.4040 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4231 | LD50, mol/kg |
| Fish Toxicity | 2.3091 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3548 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 0.05ppm | |||
| Rice | Korea | 0.05ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Enhanced degradation of prometryn and other s-triazine herbicides in purecultures and wastewater by polyvinyl alcohol-sodium alginate immobilizedLeucobacter sp. JW-1. | Sci Total Environ | 2018 Feb 15 | 28963898 |
| Balance between herbicidal activity and toxicity effect: a case study of thejoint effects of triazine and phenylurea herbicides on Selenastrum capricornutum and Photobacterium phosphoreum. | Aquat Toxicol | 2014 May | 24681700 |
| Pesticides in water, fish and shellfish from littoral area of Lake Biwa. | Bull Environ Contam Toxicol | 2009 Jun | 19277442 |
| Biodegradation of methylthio-s-triazines by Rhodococcus sp. strain FJ1117YT, and production of the corresponding methylsulfinyl, methylsulfonyl and hydroxyanalogues. | Pest Manag Sci | 2007 Mar | 17245693 |
| Molecular and immunochemical characteristics of monoclonal and recombinantantibodies selective for the triazine herbicide simetryn and application toenvironmental analysis. | J Agric Food Chem | 2005 Jun 29 | 15969481 |
| Effects of the triazine herbicide, simetryn, on freshwater plankton communities in experimental ponds. | Environ Pollut | 1995 | 15091533 |