기본 정보
- CAS
1007-28-9- 표준 SMILES
CCNc1nc(N)nc(Cl)n1- InChIKey
IVENSCMCQBJAKW-UHFFFAOYSA-N- 분자식
- C5H8ClN5
- 평균 분자량
- 173.6 g/mol
- 단동위원소 질량
- 173.046823
개요
Des-isopropyl atrazine (DIA) can cause developmental toxicity and female reproductive toxicity according to The Environmental Protection Agency (EPA).
이름 및 식별자
- 우선 이름
- Deisopropylatrazine
- IUPAC
- 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine
- 영어명
- Atrazine-desisopropyl
- 분자식
- C5H8ClN5
- 분자량
- 173.6
이름 및 동의어
DeisopropylatrazineAtrazine-desisopropyl1007-28-9Desethylsimazine6-Deisopropylatrazine6-Chloro-N2-ethyl-1,3,5-triazine-2,4-diamine2-Amino-4-chloro-6-ethylamino-s-triazine2-amino-4-chloro-6-(ethylamino)-s-triazineDTXSID00374952-CEATs-Triazine, 2-amino-4-chloro-6-(ethylamino)-2-Chloro-4-amino-6-ethylamino-s-triazine
이름 더 보기
F 703NSC 13909DeethylsiMazineeisopropylatrazineATRAZIN-DESISOPROPYLDESISOPROPYLATRAZINEAtrazine-desisopropyi
6-Chloro-N-ethyl-1,3,5-triazine-2,4-diamineG-282791,3,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-E8EGZ3S34HAmino-2-chloro-6-ethylamino-s-triazine6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine2-chloro-4-(ethylamino)-6-amino-s-triazineDTXCID8017495
데이터베이스 식별자
- CAS
1007-28-9- PubChem CID
- 13878
- DTXSID
DTXSID0037495- ChEMBL
CHEMBL1895845
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 76.7 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 121
실험 및 물리화학적 성질
Pesticides
Pesticides -> Herbicides -> Triazine herbicides -> Chlorotriazine herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticide (Desisopropyl atrazine) -> USDA PDB
Pesticide degradation product
LogP1.07
Collision Cross Section
133.7 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0037495]
132 Ų [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]
132.85 Ų [M+H]+
물리화학적 성질
- 녹는점
- 177 · 177-179 °C
- 끓는 점
- 237.97 °C · 237.97°C (rough estimate)
- 밀도
- 1.5089 · 1.5089 (rough estimate)
- 굴절률
- 1.611 · 1.6110 (estimate)
- 인화점
- 11 °C · 11 °C
- 저장 조건
- 4 °C · APPROX 4°C
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨, 초음파처리)
- 산도 계수 (pKa)
- 3.85 · 3.85±0.10(Predicted)
- 색상
- 흰색에서 황백색까지
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P304+P340, P305+P351+P338, P317, P330, P337+P317, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 70 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationHazard Traits - Cardiovascular Toxicity; Dermatotoxicity; Developmental Toxicity; Endocrine Toxicity; Immunotoxicity; Reproductive Toxicity
Hazard Classes and CategoriesAcute Tox. 4 (100%)
독성 정보
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
USGS Health-Based Screening Levels for Evaluating Water-Quality
Deisopropylatrazine
68550
Pesticide degradation product
10
Chlorinated degradate (acronym DIA) of atrazine CASRN 1912249, propazine CASRN 139402, and 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
- wgk
- 3
- ridadr
- UN1230 3/PG 2
- risk_code
- 20/22-36-39/23/24/25-23/24/25-11
- hazard_code
- Xn,T,F
- safety_code
화학 및 산업
약리 정보
Metabolism/MetabolitesN-Desethylsimazine is a known human metabolite of Simazine.
용도 및 제조
UsesThis is a man-made compound that is used as a pesticide.
Use Classification
Pesticides -> Herbicides -> Triazine herbicides -> Chlorotriazine herbicides -> Transformation products
Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
응용 분야
용도A metabolite of Atrazine (ATR) (A794600).
일반 설명Atrazine-desisopropyl is commonly used herbicide, which belongs to the class of triazines and is found to be a metabolite of atrazine.
상·하류 제품 정보
하류 제품
공급사31 곳
盐城通铭生物科技有限公司15195160625 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
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