Grundinformationen
- Standard-SMILES
COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1- InChIKey
XMQFTWRPUQYINF-UHFFFAOYSA-N- Summenformel
- C16H18N4O7S
- Durchschnittliche Molmasse
- 410,4 g/mol
- Monoisotopische Masse
- 410,08961992
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- Bensulfuron-methyl
- IUPAC
- methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
- Englischer Name
- Bensulfuron methyl
- Summenformel
- C16H18N4O7S
- Molmasse
- 410.4
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- 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
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,6
- Polarare Oberfläche (TPSA)
- 154 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 28
- Formalladung
- 0
- Komplexität
- 627
Experimentelle und physikochemische Eigenschaften
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]
Physikochemische Eigenschaften
- Schmelzpunkt
- 185 · 185-188°C
- Dichte
- 1.4087 · 1.4087 (rough estimate)
- Brechungsindex
- 1.6 · 1.6000 (estimate)
- storage temp.
- 0 · 0-6°C
- Löslichkeit
- Acetonitrile (Slightly), Dichloromethane (Slightly), DMSO (Slightly)
- Aggregatzustand
- Solid
- pka
- 12.34 · 12.34±0.70(Predicted)
- Farbe
- White to pale yellow
- Geruch (Odor)
- odorless solid
- BRN
- 7447488 · 7447488
- Henry's Law Constant
- 7 · 7.0×1010 mol/(m3Pa) at 25℃, Armbrust (2000)
- Stabilität
- Moisture Sensitive, Unstable in Solution
- Major Application
- agricultureenvironmental
- 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
- CAS Datenbank
- 83055 · 83055-99-6
- EPA chemische Informationen
- Bensulfuron-methyl (83055-99-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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)
Gefahrenhinweise
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
Toxikologische Informationen
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
Sicherheitsdaten
- wgk
- 2
- ridadr
- UN 3077 9/PG 3
- hs_code
- 29350090
- RTECS-Nr.
- DG8733000
- risk_code
- 43-51/53
- Toxizität
- LD50 orl-rat: >5 g/kg NNGADV 16,343,91
- hazard_code
- Xi;N,N,Xi
- safety_code
- 2-24-37-61
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 2Skin Sens. 1
Chemie und Industrie
Verwendung und Herstellung
UsesThis is a man-made compound that is used as a pesticide.
Anwendungen
VerwendenBensulfuron 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.
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Ergänzende Hinweise
DefinitionChEBI: 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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