Grundinformationen
- Standard-SMILES
CCNc1nc(NCC)nc(SC)n1- InChIKey
MGLWZSOBALDPEK-UHFFFAOYSA-N- Summenformel
- C8H15N5S
- Durchschnittliche Molmasse
- 213,31 g/mol
- Monoisotopische Masse
- 213,10481648
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- Simetryn
- IUPAC
- 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
- Lokaler Name
- Simetryn (ISO)
- Englischer Name
- Simetryne
- Summenformel
- C8H15N5S
- Molmasse
- 213.3
Namen und Synonyme
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
Weitere Namen anzeigen
G32911SIMETRYGYBON(R)Symetrynsimettryne
CHEBI:34976036180247VN,N'-diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamineRefChem:183075213-801-7SIMETRYNESymetryneCymetrin
Datenbank-Bezeichner
- CAS
1014-70-6- PubChem CID
- 13905
- DTXSID
DTXSID8037596- ChEMBL
CHEMBL1888800- ChEBI
CHEBI:34976- UNII
- 036180247V
- EC Number
- 213-801-7
- Nikkaji
- J3.657I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,5
- Polarare Oberfläche (TPSA)
- 88 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 143
Experimentelle und physikochemische Eigenschaften
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]
Physikochemische Eigenschaften
- Schmelzpunkt
- 82 · 82-83°C
- Siedepunkt
- 312.8 °C · 312.8°C (rough estimate)
- Dichte
- 1.1553 · 1.1553 (rough estimate)
- Brechungsindex
- 1.55 · 1.5500 (estimate)
- storage temp.
- 0 · 0-6°C
- Löslichkeit
- 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
- Aggregatzustand
- Solid
- pka
- 4.05 · 4.05±0.10(Predicted)
- Farbe
- White to off-white
- Wasserlöslichkeit
- 0.45 g/L · 0.45g/L(room temperature)
- Merck
- 13 · 13,8610
- BRN
- 11728 · 11728
- Henry's Law Constant
- 2.2 · 2.2×104 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- Major Application
- agricultureenvironmental
- 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)
- InChIKey
- MGLWZSOBALDPEK-UHFFFAOYSA-N
- SMILES
- CCNc1nc(NCC)nc(SC)n1
- CAS Datenbank
- 1014 · 1014-70-6(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · 2-Methylthio-4,6-bis(ethylamino)-1,3,5-triazine(1014-70-6)
- EPA chemische Informationen
- Simetryn (1014-70-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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)
Gefahrenhinweise
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 *
Toxikologische Informationen
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
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 3077 9/PG 3
- hs_code
- 29336990
- RTECS-Nr.
- XY4025000
- risk_code
- 22-50/53-R50/53-R22
- Toxizität
- LD50 orally in rats: 1830 mg/kg (Edson)
- hazard_code
- Xn;N,N,Xn
- safety_code
- 2-60-61-S61-S60-S2
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
Chemie und Industrie
Anwendungen
VerwendenSimetyrn is an methylthiotriazine based herbicide used in rice paddy.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
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Ergänzende Hinweise
DefinitionChEBI: 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.
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