기본 정보
- 표준 SMILES
COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1- InChIKey
XMQFTWRPUQYINF-UHFFFAOYSA-N- 분자식
- C16H18N4O7S
- 평균 분자량
- 410.4 g/mol
- 단동위원소 질량
- 410.08961992
개요
Bensulfuron-methyl is the methyl ester of bensulfuron. An acetolactate synthase inhibitor, it is used as a herbicide for the control of a variety of both annual and perennial weeds in crops, particularly wheat and rice. It is not licensed for use within the UK. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor, a herbicide and an agrochemical. It is a methyl ester, an aromatic ether, a member of pyrimidines and a N-sulfonylurea. It is functionally related to a bensulfuron.
이름 및 식별자
- 우선 이름
- Bensulfuron-methyl
- IUPAC
- methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
- 현지명
- 벤설프론 메틸
- 영어명
- Bensulfuron methyl
- 분자식
- C16H18N4O7S
- 분자량
- 410.4
이름 및 동의어
BENSULFURON-METHYL83055-99-6Bensulfuron methylMethyl bensulfuronBensulfuron methyl estermethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoateDTXSID7024164QWL4I737BLCHEBI:3017DTXCID004164Benzoic acid, 2-((((((4,6-dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)methyl)-, methyl esterbensulphuron-methyl
이름 더 보기
벤설퓨론-메틸벤설프론메틸벤설퓨론-메틸(BENSULFURON-METHYL)LONDAXmethylalpha-(4,6-dimethoxypyrimidin-2-ylcarbamoylsulfamoyl)-o-toluate2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]methyl]benzoic acid methyl esterf5384CONDAXC10937MarinerDPX-F5384ESPROCARB(R)
Benzoic acid, 2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]methyl]-, methyl estermethyl 2-((4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl)benzoatemethyl alpha-((4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)-o-toluatemethyl alpha-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-o-toluateRefChem:9168362-((((((4,6-dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)methyl)benzoic acid methyl esterMethyl alpha-((4,6-dimethoxypyrimidin-2-yl)ureidosulphonyl)-o-toluatemethyl 2-(((((4,6-dimethoxypyrimidin-2-yl)carbamoyl)amino)sulfonyl)methyl)benzoate
데이터베이스 식별자
- CAS
83055-99-6- PubChem CID
- 54960
- DTXSID
DTXSID7024164- ChEMBL
CHEMBL2313154- ChEBI
CHEBI:3017- UNII
- QWL4I737BL
- EC Number
- 401-340-6、622-783-3
- Nikkaji
- J195.901H
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 154 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 627
실험 및 물리화학적 성질
Pesticides
Pesticide -> EPA IRIS
Pesticide (Bensulfuron methyl) -> USDA PDB
Pesticide
LogP1.37
Collision Cross Section197.8 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7024164]
물리화학적 성질
- 녹는점
- 185 · 185-188°C
- 밀도
- 1.4087 · 1.4087 (rough estimate)
- 굴절률
- 1.6 · 1.6000 (estimate)
- 저장 조건
- 0 · 0-6°C
- 용해도
- 아세토니트릴(약간 용해됨), 디클로로메탄(약간 용해됨), DMSO(약간 용해됨)
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 12.34 · 12.34±0.70(Predicted)
- 색상
- 흰색에서 연한 노란색
- 냄새
- 무취 고체
- BRN
- 7447488 · 7447488
- Henry's Law Constant
- 7 · 7.0×1010 mol/(m3Pa) at 25℃, Armbrust (2000)
- 안정성
- 수분에 민감하고 용액이 불안정함
- 주요 응용
- 농업환경
- InChI
- InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)
- InChIKey
- XMQFTWRPUQYINF-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=CC=C1CS(NC(NC1=NC(OC)=CC(OC)=N1)=O)(=O)=O
- EPA
- Bensulfuron-methyl (83055-99-6)
안전 및 규제
GHS 분류
GHS Classification
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
유해성 정보
Regulatory Information
Commission Regulation (EC) No 1490/2002
Bensulfuron methyl is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)
Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/2889
Bensulfuron methyl: HSNO Approval: HSR005351 Approved with controls
Hazard Classes and Categories
Skin Sens. 1 (100%)
Skin Sens. 1 (100%)
Skin sensitisation - category 1
Hazardous to the aquatic environment (Acute) - Category 1
Skin Sens. 1
독성 정보
Target OrgansHepatic
EPA IRIS Information
Londax
Hepatic
2 x 10 ^-1 mg/kg-day
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
RAIS Toxicity Values
0.2
IRIS Current
USGS Health-Based Screening Levels for Evaluating Water-Quality
Bensulfuron-methyl
Pesticide
1000
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
EPA Human Health Benchmarks for Pesticides
Bensulfuron methyl
0.2
1000
General Population
Human Health Benchmarks for Pesticides - 2021 Update
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06
1.30e+04
1.60e+05
3.90e+03
2.00e+03
1.00e+00
2.00e-01
Hazard Quotient Level 3 or Cancer Risk Level 1E-04
3.80e+04
4.90e+05
1.20e+04
2.00e+03
2.00e-01
Volatile
안전 데이터
- wgk
- 2
- rtecs
- DG8733000
- ridadr
- UN 3077 9/PG 3
- 독성
- LD50 orl-rat: >5 g/kg NNGADV 16,343,91
- HS 번호
- 29350090
- risk_code
- 43-51/53
- hazard_code
- Xi;N,N,Xi
- safety_code
- 2-24-37-61
- 기존화학 물질
- KE-23768
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 2Skin Sens. 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
UsesThis is a man-made compound that is used as a pesticide.
응용 분야
용도Bensulfuron methyl (BSM) was the first sulfonylurea herbicide commercialized for use in rice, and it remains the dominant sulfonylurea for broadleaf and sedge weed control in this crop.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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山东海舟生物工程有限公司130-0567-0367 13006570367 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
武汉绿景丰华生物科技有限公司19972070065 · [email protected]
Syntechem Co.,Ltd[email protected]
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Hebei Qige Biological Technology Co. Ltd+86 +8618733132031
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TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
上海昕凯医药科技有限公司21-619849051-1 18521059765 · [email protected]
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九鼎化学（上海）科技有限公司4009209199 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
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武汉峰耀同辉化学制品有限公司027-87466205 15377579727 · [email protected]
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山东西亚化学有限公司4009903999 13395398332 · [email protected]
추가 설명
정의ChEBI: Bensulfuron-methyl is the methyl ester of bensulfuron. An acetolactate synthase inhibitor, it is used as a herbicide for the control of a variety of both annual and perennial weeds in crops, particularly wheat and rice. It is not licensed for use within the UK. It has a role as a herbicide, an agrochemical and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, a member of pyrimidines, a methyl ester and an aromatic ether. It derives from a bensulfuron.
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