Basic information
- CAS
1014-70-6- Standard SMILES
CCNc1nc(NCC)nc(SC)n1- InChIKey
MGLWZSOBALDPEK-UHFFFAOYSA-N- Molecular formula
- C8H15N5S
- Average molar mass
- 213.31 g/mol
- Monoisotopic mass
- 213.10481648
Overview
Simetryn is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a methylthio group at position 6. It has a role as a herbicide. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.
Names & identifiers
- Preferred name
- Simetryn
- IUPAC
- 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
- English name
- Simetryne
- Molecular formula
- C8H15N5S
- Molecular weight
- 213.3
Names & synonyms
Simetryn1014-70-6GY-Bon2,4-Bis(ethylamino)-6-methylthio-1,3,5-triazine2,4-Bis(ethylamino)-6-(methylthio)-s-triazineN,N'-Diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine2-Methylthio-4,6-bis(ethylamino)-s-triazine2,4-Di(ethylamino)-6-methylthio-1,3,5-triazineDTXSID8037596G-32911NSC-163051DTXCID6017596
Show more names
G32911SIMETRYGYBON(R)Symetrynsimettryne
CHEBI:34976036180247VN,N'-diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamineRefChem:183075213-801-7SIMETRYNESymetryneCymetrin
Database identifiers
- CAS
1014-70-6- PubChem CID
- 13905
- DTXSID
DTXSID8037596- ChEMBL
CHEMBL1888800- ChEBI
CHEBI:34976- UNII
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 88 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 143
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Pesticides
Pesticide (Simetryn) -> USDA PDB
Pesticide
LogP2.63
Collision Cross Section149.6 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID8037596]
Physicochemical properties
- Melting point
- 82 · 82-83°C
- Boiling point
- 312.8 °C · 312.8°C (rough estimate)
- Density
- 1.1553 · 1.1553 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- 0 · 0-6°C
- solubility
- 30 mg/mL; · DMF: 30 mg/mL; DMSO: 30 mg/mL; Ethanol: 30 mg/mL; Ethanol:PBS (pH 7.2) (1:4): 0.2 mg/mL
- form
- Solid
- pka
Safety & regulation
GHS classification
GHS Classification
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P273, P301+P317, P304+P340, P317, P330, P391, and P501 (click each P-code to see the statement)
Hazard information
Other Safety InformationIMAP assessments - 1,3,5-Triazine-2,4-diamine, N,N'-diethyl-6-(methylthio)-: Environment tier I assessment
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity - category 4
Acute toxicity (Oral) - Category 4
Hazardous to the aquatic environment (Acute) - Category 1
Acute Tox. 4 *
Toxicology
USGS Health-Based Screening Levels for Evaluating Water-Quality
Simetryn
Pesticide
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- XY4025000
- ridadr
- UN 3077 9/PG 3
- hs_code
- 29336990
- Toxicity
- LD50 orally in rats: 1830 mg/kg (Edson)
- risk_code
Chemistry & industry
Applications
DescriptionSimetryne is a white crystal, easily soluble in methanol, ethanol, chloroform and other organic solvents; its solubility in water is 450mg/L at 22°C. It is easily decomposed in case of acid, alkali or high temperature. It is a selective, systemic and transmissible triazepine herbicide, which can be absorbed through the roots and leaves of weeds, and transmitted to the whole body of the plant, inhibiting the photosynthesis of weeds, and causing the leaves to die due to lack of greenness and yellowing.
UsesSimetryne is mainly used in paddy field to prevent barnyardgrass, ox hair grass, sagebrush, Alisma, wild cigu, mother grass, Xiaoci grass, etc. It can be used in combination with salamander and butachlor to expand the herbicide spectrum and can also be used for corn. , soybean, wheat, peanut, cotton and other weeding.
UsesSimetyrn is an methylthiotriazine based herbicide used in rice paddy.
UsesHerbicide.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司
Related reactions
3 records
Compound notes
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