기본 정보
- 표준 SMILES
CCNc1nc(NCC)nc(SC)n1- InChIKey
MGLWZSOBALDPEK-UHFFFAOYSA-N- 분자식
- C8H15N5S
- 평균 분자량
- 213.31 g/mol
- 단동위원소 질량
- 213.10481648
개요
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.
이름 및 식별자
- 우선 이름
- Simetryn
- IUPAC
- 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
- 현지명
- 시메트린
- 영어명
- Simetryne
- 분자식
- C8H15N5S
- 분자량
- 213.3
이름 및 동의어
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
이름 더 보기
시메트린시메트린(SIMETRYN)G32911SIMETRYGYBON(R)Symetrynsimettryne
CHEBI:34976036180247VN,N'-diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamineRefChem:183075213-801-7SIMETRYNESymetryneCymetrin
데이터베이스 식별자
- CAS
1014-70-6- PubChem CID
- 13905
- DTXSID
DTXSID8037596- ChEMBL
CHEMBL1888800- ChEBI
CHEBI:34976- UNII
- 036180247V
- EC Number
- 213-801-7
- Nikkaji
- J3.657I
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 88 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 143
실험 및 물리화학적 성질
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]
물리화학적 성질
- 녹는점
- 82 · 82-83°C
- 끓는 점
- 312.8 °C · 312.8°C (rough estimate)
- 밀도
- 1.1553 · 1.1553 (rough estimate)
- 굴절률
- 1.55 · 1.5500 (estimate)
- 저장 조건
- 0 · 0-6°C
- 용해도
- 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
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 4.05 · 4.05±0.10(Predicted)
- 색상
- White to off-white
- 수용성
- 0.45 g/L · 0.45g/L(상온)
- Merck
- 13 · 13,8610
- BRN
- 11728 · 11728
- Henry's Law Constant
- 2.2 · 2.2×104 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- 주요 응용
- 농업환경
- 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
- NIST
- 2 · 2-Methylthio-4,6-bis(ethylamino)-1,3,5-triazine(1014-70-6)
- EPA
- Simetryn (1014-70-6)
안전 및 규제
GHS 분류
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)
유해성 정보
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 *
독성 정보
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
안전 데이터
- wgk
- 3
- rtecs
- XY4025000
- ridadr
- UN 3077 9/PG 3
- 독성
- LD50 orally in rats: 1830 mg/kg (Edson)
- HS 번호
- 29336990
- risk_code
- 22-50/53-R50/53-R22
- hazard_code
- Xn;N,N,Xn
- safety_code
- 2-60-61-S61-S60-S2
- 기존화학 물질
- KE-10497
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Simetyrn is an methylthiotriazine based herbicide used in rice paddy.
상·하류 제품 정보
상류 원료
공급사50 곳
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추가 설명
정의ChEBI: 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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