이코나졸
Ipconazole
기본 정보
- CAS
125225-28-7- 표준 SMILES
CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1- InChIKey
QTYCMDBMOLSEAM-UHFFFAOYSA-N- 분자식
- C18H24ClN3O
- 평균 분자량
- 333.9 g/mol
- 단동위원소 질량
- 333.1607901
개요
Ipconazole is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl, 4-chlorobenzyl and isopropyl substituents at positions 1, 2 and 5 respectively. Used to control a range of seed diseases in rice, vegetables and other, mainly non-food, crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a tertiary alcohol, a member of triazoles, a member of monochlorobenzenes, a conazole fungicide and a triazole fungicide.
이름 및 식별자
- 우선 이름
- Ipconazole
- IUPAC
- 2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
- 현지명
- 이코나졸
- 영어명
- IPCONAZOLE
- 분자식
- C18H24ClN3O
- 분자량
- 333.86
이름 및 동의어
Ipconazole125225-28-7DTXSID7034674DTXCID5014674CHEBI:81770FC61260G4Q2-((4-chlorophenyl)methyl)-5-(1-methylethyl)-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol2-[(4-chlorophenyl)methyl]-5-(1-methylethyl)-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanolCyclopentanol, 2-((4-chlorophenyl)methyl)-5-(1-methylethyl)-1-(1H-1,2,4-triazol-1-ylmethyl)-RefChem:1087420603-038-1ipconazole (ISO); (1RS,2SR,5RS;1RS,2SR,5SR)-2-(4-chlorobenzyl)-5-isopropyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol
이름 더 보기
이코나졸knf-317IpcozoleIpconazole SolutionIPCONAZOLE STANDARDC14365000 Ipconazoleipconazole (bsi, pa e-iso)Ipconazole in AcetonitrileIpconazole 100 μg/ml Acetonitrile
2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-olIpconazole [ISO]RanconaUNII-FC61260G4QZr(HMDS)2Cl2Zr[N(SiMe3)2]2Cl2SCHEMBL21696orb1738353
데이터베이스 식별자
- CAS
125225-28-7- PubChem CID
- 86211
- DTXSID
DTXSID7034674- ChEMBL
CHEMBL3185422- ChEBI
CHEBI:81770- EC Number
- 603-038-1
- Nikkaji
- J576.490D
물성
구조 계산 물성
- XLogP
- 4.1
- 극성 표면적
- 50.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 386
실험 및 물리화학적 성질
Pesticides
Fungicides
Active substance -> EU Pesticides database: Not approved
Pesticide (Ipconazole) -> USDA PDB
LogP4.21
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section173.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID7034674]
물리화학적 성질
- 녹는점
- 86 · 86~92℃
- 끓는 점
- 486 · 486.0±41.0 °C(Predicted)
- 밀도
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- 증기압
- 3.58 x · 3.58 x l0-6 Pa (isomer pair I); 6.99 x l0-6Pa (isomer pair 11) (25 °C)
- 수용성
- 6.93 mg · 6.93mg l-1(20°C)
- 산도 계수 (pKa)
- 13.76 · 13.76±0.60(Predicted)
- 물리적 상태
- powder
- 색상
- white to off-white
- Henry's Law Constant
- 3.9 · 3.9×103 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- InChI
- InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3
- InChIKey
- QTYCMDBMOLSEAM-UHFFFAOYSA-N
- SMILES
- CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl
- EPA
- Ipconazole (125225-28-7)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P391, P405, and P501 (click each P-code to see the statement)
Danger
H302 (84.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P261, P264, P270, P271, P273, P280, P301+P317, P304+P340, P317, P318, P319, P330, P391, P405, and P501 (click each P-code to see the statement)
유해성 정보
Regulatory Information
Hazard Traits - Reproductive Toxicity
Regulation (EC) No 1107/2009 (amended)
Ipoconazole is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)
Commission Regulation (EU) 2021/618, Dir 08/20/EC, Reg (EU) 2023/939, Reg. (EU) 2018/155, Reg. (EU) 2020/1295, Reg. (EU) 2020/2007, Reg. (EU) No 571/2014
Hazard Classes and Categories
Acute Tox. 4 (84.7%)
Acute toxicity (Oral) - Category 4
Repr. 1B
독성 정보
RAIS Toxicity Values
0.1
OPP
0.015
OPP
EPA Human Health Benchmarks for Pesticides
Ipoconazole
0.1
3000
Females 13-49 yrs
0.015
89
안전 데이터
- wgk
- WGK 3
- HS 번호
- 29339900
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Repr. 1BSTOT RE 2
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
응용 분야
용도Ipconazole controls a wide range of seed diseases in rice and other crops and is particularly effective against 'Bakanae disease', Helminthosporum leaf spot and blast on rice.
추가 설명
정의ChEBI: A member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl, 4-chlorobenzyl and isopropyl substituents at positions 1, 2 and 5 respectively. Used to control a range of seed diseases in rice, vegetables and other, mainly non-food, crops.
관련 반응
2건
화합물 노트
불러오는 중…