Atraton

HCID 15359CAS 1610-17-9

기본 정보

표준 SMILES: CCNc1nc(NC(C)C)nc(OC)n1
InChIKey: PXWUKZGIHQRDHL-UHFFFAOYSA-N
분자식: C9H17N5O
평균 분자량: 211.26 g/mol
단동위원소 질량: 211.14331016

개요

Atraton is a diamino-1,3,5-triazine that is N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. It has a role as a herbicide, an agrochemical, a xenobiotic and an environmental contaminant. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine.

이름 및 식별자

우선 이름: Atraton
IUPAC: 4-N-ethyl-6-methoxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
영어명: ATRATON
분자식: C9H17N5O
분자량: 211.26

이름 및 동의어

Atraton1610-17-9GesataminATRATONE2-Ethylamino-4-isopropylamino-6-methoxy-s-triazine2-Methoxy-4-ethylamino-6-isopropylamino-s-triazine2-Methoxy-4-isopropylamino-6-ethylamino-S-triazine4-Ethylamino-6-isopropylamino-2-methoxy-s-triazineDTXSID0037493N-Ethyl-6-methoxy-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamineG-322931,3,5-Triazine-2,4-diamine, N-ethyl-6-methoxy-N'-(1-methylethyl)-

이름 더 보기

AtrotonG 32293PrimatolGesatamineNSC 163045geigy32,293

6-Ethylamino-4-isopropylamino-2-methoxy-1,3,5-triazineNSC-1630453357WM07W3DTXCID8017493CHEBI:82220NEMMTD cpdRefChem:115501216-547-5

데이터베이스 식별자

CAS: 1610-17-9
PubChem CID: 15359
DTXSID: DTXSID0037493
ChEMBL: CHEMBL1231002
ChEBI: CHEBI:82220
UNII: 3357WM07W3
EC Number: 216-547-5
Nikkaji: J9.506K

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 72 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 5
무거운 원자 수: 15
형식 전하: 0
복잡도: 178

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

Pesticides · 2건

Pesticides -> Herbicides -> Triazine herbicides -> Methoxytriazine herbicides

Pesticide (Atraton) -> USDA PDB

LogP2.29

Collision Cross Section168.1 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0037493]

물리화학적 성질

끓는 점: 350.95 °C · 350.95°C (rough estimate)
밀도: 1.161 · 1.161
굴절률: 1.761 · 1.7610 (estimate)
인화점: 11 °C · 11 °C
저장 조건: 4 °C · APPROX 4°C
산도 계수 (pKa): 4.31 · 4.31±0.41(Predicted)
물리적 상태: 고체
수용성: 1.67 g/L · 1.67g/L(25℃)
BRN: 613098 · 613098
Henry's Law Constant: 6.4 · 6.4×103 mol/(m3Pa) at 25℃, Hilal et al. (2008)
주요 응용: 농업환경
InChI: 1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
InChIKey: PXWUKZGIHQRDHL-UHFFFAOYSA-N
SMILES: CCNc1nc(NC(C)C)nc(OC)n1
EPA: Atraton (1610-17-9)

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.4% (1 of 42) of reports.

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

안전 데이터

wgk: 3
rtecs: XY8750000
ridadr: UN1230 3/PG 2
독성: LD50 oral in rat: 1465mg/kg
risk_code: 22-39/23/24/25-23/24/25-11
hazard_code: Xn,T,F
safety_code: 22-24/25-45-24-16-7
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

Use ClassificationPesticides -> Herbicides -> Triazine herbicides -> Methoxytriazine herbicides

응용 분야

일반 설명Atraton is a triazine herbicide intended to control weeds in a variety of crops. Triazines herbicides act by inhibiting photosynthesis in all organisms with oxygen-evolving photosystems.

상·하류 제품 정보

상류 원료

아트라진

공급사50 곳

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

山东泰诚生物科技有限公司18769832557 18769832557 · [email protected]

湖北科麦迪化工有限公司18372743325

山东海舟生物工程有限公司130-0567-0367 13006570367 · [email protected]

焦作沃恩生物科技有限责任公司0391-3702345 18739121806

추가 설명

정의ChEBI: A diamino-1,3,5-triazine that is N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide.