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1-((비스(4-플루오로페닐)메틸실릴)메틸)-1H-1,2,4-트리아졸

Flusilazole

HCID 73675
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인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
85509-19-9
표준 SMILES
C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey
FQKUGOMFVDPBIZ-UHFFFAOYSA-N
분자식
C16H15F2N3Si
평균 분자량
315.39 g/mol
단동위원소 질량
315.10033035

개요

Flusilazole is an organosilicon compound that is dimethylsilane in which the hydrogens attached to the silicon are replaced by p-fluorophenyl groups and a hydrogen attached to one of the methyl groups is replaced by a 1H-1,2,4-triazol-1-yl group. It is a broad-sepctrum fungicide used to protect a variety of crops. It has a role as a xenobiotic, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, an environmental contaminant and an antifungal agrochemical. It is an organosilicon compound, a member of triazoles, a member of monofluorobenzenes, a conazole fungicide and a triazole fungicide.

이름 및 식별자

우선 이름
Flusilazole
IUPAC
bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane
현지명
1-((비스(4-플루오로페닐)메틸실릴)메틸)-1H-1,2,4-트리아졸
영어명
Flusilazole
분자식
C16H15F2N3Si
분자량
315.4

이름 및 동의어

Flusilazole85509-19-9NustarFlusilazolOlympPunchFluzilazolSanctionDPX-H 6573DTXSID3024235F3WG2VVD87Bis(4-fluorophenyl)methyl(1H-1,2,4-triazol-1-ylmethyl)silane
이름 더 보기
1-((비스(4-플루오로페닐)메틸실릴)메틸)-1H-1,2,4-트리아졸1-((비스(4-플루오로페닐)메틸실릴)메틸)-1H-1,2,4-트리아졸(1-((BIS(4-FLUOROPHENY...1-[[비스-(4-플루오로페닐)메틸실릴]메틸]-1H-1,2,4-트리아졸플루실라졸FlusiazoleMTDHLyric3D3AEG1Cursor
DPX-H65731-((Bis(4-fluorophenyl)(methyl)silyl)methyl)-1H-1,2,4-triazoleDTXCID704235CHEBI:819221-{[bis(4-fluorophenyl)(methyl)silyl]methyl}-1H-1,2,4-triazole1H-1,2,4-Triazole, 1-((bis(4-fluorophenyl)methylsilyl)methyl)-bis(4-fluorophenyl)(methyl)(1H-1,2,4-triazol-1-ylmethyl)silane1H-1,2,4-Triazole, 1-[[bis(4-fluorophenyl)methylsilyl]methyl]-

데이터베이스 식별자

CAS
85509-19-9

물성

구조 계산 물성

극성 표면적
30.7 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
4
회전 가능 결합 수
4
무거운 원자 수
22
형식 전하
0
복잡도
333

실험 및 물리화학적 성질

Pesticides · 5건

Pesticide -> EPA IRIS

Fungicides

Active substance -> EU Pesticides database: Not approved

Fungicides

Pesticide (Flusilazole) -> USDA PDB

LogP3.70
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point48 °C
Physical DescriptionSolid
Ionization Efficiency · 6건

Positive

3.88

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Collision Cross Section174.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3024235]

물리화학적 성질

녹는점
55 ° · 55°
끓는 점
393 °C · 393 °C [760mmHg]
밀도
1.17 · 1.17
증기압
3.9 x · 3.9 x l0-8 Pa (25 °C)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P203, P264, P270, P273, P280, P301+P317, P318, P330, P391, P405, and P501 (click each P-code to see the statement)

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P264, P270, P273, P280, P301+P317, P318, P330, P391, P405, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory Information · 5건

Hazard Traits - Reproductive Toxicity

Regulation (EC) No 396/2005 (amended)

Flusilazole is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)

06/133/EC, Reg. (EU) 2022/801, Reg. (EU) No 540/2011

Flusilazole: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and Categories · 3건

Acute Tox. 4 (100%)

Carcinogenicity - category 2

Carc. 2

독성 정보

Target OrgansHepatic
Health EffectsFlusilazole can cause testicular Leydig-cell tumours and bladder tumours in rats and hepatocellular tumours in mouse. An increased gestation length and increased placental weight have been found in the reproductive toxicity studies.
Toxicity Summary · 1건

Flusilazole has a dose-related inhibition of serum testosterone and estradiol concentrations in rats. This inhibition of testosterone and estradiol biosynthesis may disrupt the hypothalamus–pituitary–testis axis, resulting in overstimulation of the testicular endocrine tissues and increase the risk of Leydig-cell tumours.

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationChemicals that kill or inhibit the growth of fungi in agricultural applications, on wood, plastics, or other materials, in swimming pools, etc.
Cellular LocationsMembrane

용도 및 제조

UsesThis is a man-made compound that is used as a pesticide.
Use ClassificationFungicides

응용 분야

용도Flusilazole is a silicon-containing triazole fungicide. Flusilazole is used to control fungal infections on a variety of fruit and vegetable crops

상·하류 제품 정보

상류 원료

메틸실란플루오르벤젠실란나트륨 트리아졸부틸리튬

관련 반응

10건
반응 기록 만들기
HRID 568771 반응식
HRID 568771반응물로uspto-grants-1988_03
HRID 568772 반응식
HRID 568772반응물로uspto-grants-1988_03
HRID 568773 반응식
HRID 568773반응물로uspto-grants-1988_03
HRID 568774 반응식
HRID 568774반응물로uspto-grants-1988_03
HRID 568777 반응식
HRID 568777반응물로uspto-grants-1988_03
HRID 568778 반응식
HRID 568778반응물로uspto-grants-1988_03
HRID 946801 반응식
HRID 946801반응물로Validation data from https://doi.org/10.1039/C8SC04228D
HRID 2161294 반응식
HRID 2161294반응물로Training data from https://doi.org/10.1039/C8SC04228D (4/10)
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PubChem CID
73675
DTXSID
DTXSID3024235
ChEMBL
CHEMBL1900522
ChEBI
CHEBI:81922
UNII
F3WG2VVD87
EC Number
617-717-5
Nikkaji
J791.573J
굴절률
1.563 · 1.563
인화점
192 °C · 192°C
저장 조건
0 · 0-6°C
용해도
100 mg/mL · DMSO : 100 mg/mL (317.07 mM; Need ultrasonic)
산도 계수 (pKa)
2.5 at · 2.5 at 25℃
수용성
900 mg · 900 mg l-1 (pH 1.1), 50 mg l-1 (pH 5.7), 45 mg l-1 (pH 7.8) at 25 °C
물리적 상태
Solid
색상
White to off-white
생물학적 소스
mouse
Merck
13 · 13,4232
BRN
5824097 · 5824097
Henry's Law Constant
2.7 · 2.7×101 mol/(m3Pa) at 25℃, Barcelo and Hennion (1997)
주요 응용
농업청소용품화장품환경음식 및 음료개인 위생 관리
InChI
1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
InChIKey
FQKUGOMFVDPBIZ-UHFFFAOYSA-N
SMILES
C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3
EPA
Flusilazole (85509-19-9)

화학적 성질

Brown-red viscous liquid

Signs and Symptoms · 1건

Symptoms include weight loss, weakness, lethargy, alopecia and diarrhoea. At higher dose, prostration, salivation, laboured breathing, convulsions, and loss of righting reflex would be expected. Flusilazole can also cause mild erythema at the site of application.

EPA IRIS Information · 3건

NuStar

Hepatic

7 x 10 ^-4 mg/kg-day

Carcinogen ClassificationNot listed by IARC.
Toxicity DataLD50 (rat, oral) =1110 mg/kg (m) LD50 (rat, dermal) >2000 mg/kg
RAIS Toxicity Values · 4건

0.02

OPP

0.002

OPP

EPA Human Health Benchmarks for Pesticides · 6건

Flusilazole

0.02

600

Females 13-49 yrs

0.002

10

Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 · 6건

1.30e+02

1.60e+03

3.10e+01

4.00e+03

5.10e+00

2.00e-03

Hazard Quotient Level 3 or Cancer Risk Level 1E-04 · 6건

3.80e+02

4.90e+03

9.40e+01

4.00e+03

2.00e-03

Volatile

안전 데이터

wgk
3
rtecs
XZ4105000
ridadr
UN 2588
독성
LD50 in male, female rats (mg/kg): 1110, 674 orally; in rabbits >2000 dermally (Fort, Moberg)
risk_code
61-22-40-51/53
hazard_code
T;N,N,T
safety_code
53-45-61
기존화학 물질
KE-03158
Hazard Classifications
Acute Tox. 4 OralAquatic Chronic 2Carc. 2Repr. 1B
스토리지 클래스
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects