기본 정보
- CAS
6515-38-4- 표준 SMILES
O=c1[nH]c(Cl)c(Cl)cc1Cl- InChIKey
WCYYAQFQZQEUEN-UHFFFAOYSA-N- 분자식
- C5H2Cl3NO
- 평균 분자량
- 198.43 g/mol
- 단동위원소 질량
- 196.920197
개요
3,5,6-trichloro-2-pyridinol is a hydroxypyridine that is pyridin-2-ol substituted by chloro groups at positions 3,5 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a hydroxypyridine and a chloropyridine. It is a tautomer of a 3,5,6-trichloropyridine-2-one.
이름 및 식별자
- 우선 이름
- 3,5,6-Trichloro-2-pyridinol
- IUPAC
- 3,5,6-trichloro-1H-pyridin-2-one
- 현지명
- 3,5,6-트라이클로로-2-피리돈
- 영어명
- 3,5,6-Trichloro-2-pyridinol
- 분자식
- C5H2Cl3NO
- 분자량
- 198.43
이름 및 동의어
3,5,6-TRICHLORO-2-PYRIDINOL6515-38-42-Hydroxy-3,5,6-trichloropyridine3,5,6-trichloro-1H-pyridin-2-one3,5,6-Trichloro-2(1H)-pyridinone2(1H)-Pyridinone, 3,5,6-trichloro-3,5,6-Trichloropyridine-2-olDTXSID7038317JS52YZJ84ADTXCID5018317CHEBI:143794RefChem:486474
이름 더 보기
3,5,6-트라이클로로-2-피리돈TCP6516-38-4PYRIDINOL3,5,6-TRICHLOROPYRIDINOLPCTTSpink33,5,6-Trichloro-Ethiprole, Pestanal
3,5,6-Trichloropyridin-2(1H)-one3,5,6-Trichloropyridin-2-ol3,5,6-Trichloro-2-hydroxypyridine3,5,6-Trichloro-2-pyridone3,5,6-trichloropyridine-2-one2,3,5-Trichloro-6-hydroxypyridineMFCD001302693,5,6 Trichloro 2-pyridinal
데이터베이스 식별자
- CAS
6515-38-4- PubChem CID
- 23017
- DTXSID
DTXSID7038317
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 29.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 243
실험 및 물리화학적 성질
SpringerMaterials PropertiesFusion temperature
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
LogP
3.21
2.27
Melting Point208 - 209 °C
Physical DescriptionSolid
Collision Cross Section
128.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7038317]
130.45 Ų [M+H]+
물리화학적 성질
- 녹는점
- 328 · 328-330°C
- 끓는 점
- 265 ℃ · 265℃
- 밀도
- 1.955 · 1.955
- 굴절률
- 1.556 · 1.556
- 인화점
- 410 ℃ · 410℃
- 저장 조건
- 2 · Inert atmosphere,2-8°C
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 3.78 · 3.78±0.10(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302 (56.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 127 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Hazard Traits - Developmental Toxicity; Neurotoxicity
Commission Regulation No 844/2012
2(1H)-Pyridinone, 3,5,6-trichloro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2(1H)-Pyridinone, 3,5,6-trichloro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
3,5,6-Trichloro-2-pyridinol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (56.7%)
안전 데이터
- wgk
- 2
- rtecs
- UU7786700
- ridadr
- UN 3077
- HS 번호
- 2933399990
- risk_code
- 22-41-51/53
- hazard_code
- Xn;N,N,Xn
- safety_code
- 26-39-61
- 포장분류
- Ⅲ
- 위험 등급
- 9
- 기존화학 물질
- 97-3-130
- Hazard Classifications
화학 및 산업
약리 정보
Metabolism/Metabolites3,5,6-Trichloro-2-pyridinol is a known human metabolite of Chlorpyrifos-oxon and Chlorpyrifos.
MeSH Pharmacological ClassificationPesticides used to destroy unwanted vegetation, especially various types of weeds, grasses (POACEAE), and woody plants. Some plants develop HERBICIDE RESISTANCE.
Cellular LocationsMembrane
용도 및 제조
Industry UsesIntermediate
Use Classification
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Transformation products
General Manufacturing InformationPesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
응용 분야
용도A metabolite of Chlorpyrifos (C425300).
상·하류 제품 정보
상류 원료
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