Chlorimuron ethyl (CHEM004562)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:51:29 UTC
Update Date2016-11-09 01:09:22 UTC
Accession NumberCHEM004562
Identification
Common NameChlorimuron ethyl
ClassSmall Molecule
DescriptionAn ethyl ester resulting from the formal condensation of the carboxy group of chlorimuron with ethanol. A proherbicide for chloimuron, it is used as herbicide for the control of broad-leaved weeds in peanuts, soya beans, and other crops.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Chlorimuron ethylChEBI
Chlorimuron ethyl esterChEBI
Ethyl 2-(4-chloro-6-methoxypyrimidin-2-ylcarbamoylsulfamoyl)benzoateChEBI
Ethyl 2-[[[[(4-chloro-6-methoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]benzoateChEBI
Ethyl 2-(4-chloro-6-methoxypyrimidin-2-ylcarbamoylsulfamoyl)benzoic acidGenerator
Ethyl 2-(4-chloro-6-methoxypyrimidin-2-ylcarbamoylsulphamoyl)benzoateGenerator
Ethyl 2-(4-chloro-6-methoxypyrimidin-2-ylcarbamoylsulphamoyl)benzoic acidGenerator
Ethyl 2-[[[[(4-chloro-6-methoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]benzoic acidGenerator
Ethyl 2-[[[[(4-chloro-6-methoxy-2-pyrimidinyl)amino]carbonyl]amino]sulphonyl]benzoateGenerator
Ethyl 2-[[[[(4-chloro-6-methoxy-2-pyrimidinyl)amino]carbonyl]amino]sulphonyl]benzoic acidGenerator
Ethyl-2-(((((4-chloro-6-methoxyprimidin-2-yl)amino)carbonyl)amino)sulfonyl)benzoateMeSH
Chlorimuron-ethylMeSH
Chemical FormulaC15H15ClN4O6S
Average Molecular Mass414.821 g/mol
Monoisotopic Mass414.040 g/mol
CAS Registry Number90982-32-4
IUPAC Nameethyl 2-({[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate
Traditional Namechlorimuron-ethyl
SMILESCCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(OC)=CC(Cl)=N1
InChI IdentifierInChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)
InChI KeyNSWAMPCUPHPTTC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrimidinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a pyrimidine ring which is substituted with a sulfonylurea at the ring 2-position.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassSulfonylureas
Direct ParentPyrimidinyl-2-sulfonylureas
Alternative Parents
Substituents
  • Pyrimidinyl-2-sulfonylurea
  • Benzenesulfonamide
  • Benzoate ester
  • Benzoic acid or derivatives
  • Benzenesulfonyl group
  • Benzoyl
  • Alkyl aryl ether
  • Halopyrimidine
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Pyrimidine
  • Benzenoid
  • Organic sulfonic acid or derivatives
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Heteroaromatic compound
  • Carbonic acid derivative
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organochloride
  • Organooxygen compound
  • Organosulfur compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP2.25ALOGPS
logP2.85ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.46ChemAxon
pKa (Strongest Basic)-0.12ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area136.58 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity98.94 m³·mol⁻¹ChemAxon
Polarizability38.38 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-0393700000-c7e12854bdc10419b3fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w31-4980000000-7b7ba2785071160b75afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0401-9800000000-201506beefe984f5f3e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bvi-0945700000-bb898719f30969beb408Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9231000000-e60a047f31bcb66d29a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-9420000000-921be46520846c9c10ffSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID47319
PubChem Compound ID56160
Kegg Compound IDC10943
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20574870
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21361029
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21851837
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22967225
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23137550
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23189702
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23542325
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=23792929
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=24264144
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=24794985
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=25028319
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=25661176
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=25689050
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=26363318
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=26810662
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=28208114
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=29268112
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=29500939
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=29614448
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=29621247
21. https://www.ncbi.nlm.nih.gov/pubmed/?term=29672047
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