기본 정보
- CAS
2599-11-3- 표준 SMILES
CCNc1nc(NCC)[nH]c(=O)n1- InChIKey
YQIXRXMOJFQVBV-UHFFFAOYSA-N- 분자식
- C7H13N5O
- 평균 분자량
- 183.21 g/mol
- 단동위원소 질량
- 183.11201006
개요
Simazine-2-hydroxy is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide simazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.
이름 및 식별자
- 우선 이름
- Hydroxysimazine
- IUPAC
- 4,6-bis(ethylamino)-1H-1,3,5-triazin-2-one
- 영어명
- SIMAZINE-2-HYDROXY
- 분자식
- C7H13N5O
- 분자량
- 183.21
이름 및 동의어
HydroxysimazineSIMAZINE-2-HYDROXY2MHC1OXH2MUNII-2MHC1OXH2MNSC-564471,3,5-Triazin-2(1H)-one, 4,6-bis(ethylamino)-s-Triazin-2-ol, 4,6-bis(ethylamino)-CHEBI:83476NSC 56447SYSTEMATIC NAMES 1,3,5-TRIAZIN-2(1H)-ONE, 4,6-BIS(ETHYLAMINO)-DTXSID001017842RefChem:147276
이름 더 보기
SIMAZINE HYDROXYSimazine-2-hydroxy 10 μg/mL in MethanolL16955000MESimazine-2-hydroxy 10μg/mLin MethSimazine-2-hydroxy@100 μg/mL in Methanol:Phosphoric acid (99:1)
DTXCID401476024s-Triazin-2-ol, 4,6-bis(ethylamino)-(8CI)YQIXRXMOJFQVBV-UHFFFAOYSA-N2-Hydroxysimazine2599-11-3bis(ethylamino)-1,3,5-triazin-2-ol4,6-bis(ethylamino)-1,3,5-triazin-2(1h)-one4,6-BIS(ETHYLAMINO)-S-TRIAZIN-2-OL
데이터베이스 식별자
- CAS
2599-11-3- PubChem CID
- 135408659
- DTXSID
DTXSID6062547- ChEBI
CHEBI:83476- UNII
- 2MHC1OXH2M
물성
구조 계산 물성
- XLogP
- -0.3
- 극성 표면적
- 77.9 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 258
실험 및 물리화학적 성질
Pesticides
Pesticides -> Herbicides -> Triazine herbicides -> Chlorotriazine herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticide -> transformation product
Pesticide degradation product
LogP0.35
Collision Cross Section141.28 Ų [M+H]+
물리화학적 성질
- 끓는 점
- 316.88 °C · 316.88°C (rough estimate)
- 밀도
- 1.2094 · 1.2094 (rough estimate)
- 굴절률
- 1.8 · 1.8000 (estimate)
- 수용성
- 27.48 mg/L · 27.48mg/L(2 ºC)
- EPA
- 1 · 1,3,5-Triazin-2(1H)-one, 4,6-bis(ethylamino)- (2599-11-3)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
독성 정보
USGS Health-Based Screening Levels for Evaluating Water-Quality
Hydroxysimazine
68624
Pesticide degradation product
400
Applies to hydroxytriazines; degradate (G-30414) of simazine CASRN 122349
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
- tsca
- TSCA listed
- ridadr
- UN 1230 3/PG 2
- risk_code
- 11-23/24/25-39/23/24/25
- hazard_code
- F,T
- safety_code
- 7-16-36/37-45
화학 및 산업
용도 및 제조
Use Classification
Pesticides -> Herbicides -> Triazine herbicides -> Chlorotriazine herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information1,3,5-Triazin-2(1H)-one, 4,6-bis(ethylamino)-: ACTIVE
응용 분야
용도2-Hydroxysimazine is an S-triazine herbizide used in pesticide formulations to control weed growth.
상·하류 제품 정보
하류 제품
공급사6 곳
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
天津阿尔塔科技有限公司022-65378550-8551 · [email protected]
天津阿尔塔科技有限公司022-6537-8550 15522853686 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
梯尔希（南京）药物研发有限公司18012923235 18012923235 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…