1-(3,4-디클로로페닐)-3-메틸요소

Monomethyldiuron

HCID 19113
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기본 정보

CAS
3567-62-2
표준 SMILES
CNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey
IDQHRQQSSQDLTR-UHFFFAOYSA-N
분자식
C8H8Cl2N2O
평균 분자량
219.06 g/mol
단동위원소 질량
218.00136824

개요

Diuron-desmethyl is a member of the class of phenylureas that is urea in which a hydrogens attached to one nitrogen is substituted by a methyl group, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It is a metabolite of diuron. It has a role as a marine xenobiotic metabolite. It is a member of phenylureas, an a 1-methyl-3-phenylurea and a dichlorobenzene.

이름 및 식별자

우선 이름
Monomethyldiuron
IUPAC
1-(3,4-dichlorophenyl)-3-methylurea
현지명
1-(3,4-디클로로페닐)-3-메틸요소
영어명
1-(3,4-Dichlorophenyl)-3-methyl urea
분자식
C8H8Cl2N2O
분자량
219.07

이름 및 동의어

3567-62-21-(3,4-Dichlorophenyl)-3-methylureaN-DemethoxylinuronMonomethyldiuronN-(3,4-Dichlorophenyl)-N'-methylureadiuron-desmethylUrea, N-(3,4-dichlorophenyl)-N'-methyl-DTXSID3042180N-Methyl-N'-(3,4-dichlorophenyl)ureaBRN 28055993,4-DCPMUZ19W74Z2N4
이름 더 보기
1-(3,4-디클로로페닐)-3-메틸요소DCPMU-13C6N-DeMethoxyDemethyldiuronN-(3,4-DichlorLinuron Impurity 2
N-methyl-N'-(3',4'-dichlorophenyl)-ureaDTXCID1022180CHEBI:83466RefChem:819337Urea, 1-(3,4-dichlorophenyl)-3-methyl-(6CI,7CI,8CI)622-767-6N-Demethoxy LinuronDcpmu

데이터베이스 식별자

CAS
3567-62-2
PubChem CID
19113
DTXSID
DTXSID3042180
ChEMBL
CHEMBL3181859
ChEBI
CHEBI:83466
UNII
Z19W74Z2N4
EC Number
622-767-6
Nikkaji
J124.916I

물성

구조 계산 물성

XLogP
2.9
극성 표면적
41.1 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
1
회전 가능 결합 수
1
무거운 원자 수
13

실험 및 물리화학적 성질

Pesticides · 3건

Pesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products

Environmental transformation -> Pesticide transformation products (metabolite, successor)

Pesticide degradation product

Collision Cross Section142.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3042180]

물리화학적 성질

녹는점
155.5 °C · 155.5 °C
끓는 점
295.3 · 295.3±40.0 °C(Predicted)
밀도
1.411 · 1.411±0.06 g/cm3(Predicted)
저장 조건
Refrigerator
용해도
Chloroform (Slightly, Heated), DMSO (Slightly), Methanol (Slightly)
물리적 상태
고체

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 47.4% (37 of 78) of reports.

Warning

H302 (52.6%): 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 78 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (52.6%)

독성 정보

USGS Health-Based Screening Levels for Evaluating Water-Quality · 4건

N-(3,4-Dichlorophenyl)-N'-methylurea

68231

Pesticide degradation product

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

신호 어
Warning
유해·위험 문구
암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

약리 정보

Metabolism/MetabolitesN-demethyldiuron is a known human metabolite of Diuron.

용도 및 제조

Use Classification · 2건

Pesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products

Environmental transformation -> Pesticide transformation products (metabolite, successor)

응용 분야

용도A metabolite of herbicide Diuron (D494415) and Linuron (L468500). It was investigated in wheat and radish.

상·하류 제품 정보

공급사35 곳

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

추가 설명

정의ChEBI: A member of the class of ureas that is 3-methylurea substituted by a 3,4-dichlorophenyl group at position 1. It is a metabolite of diuron.

관련 반응

12건
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