Sulfometuron-methyl (CHEM017448)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:21:34 UTC
Update Date2016-11-09 01:15:35 UTC
Accession NumberCHEM017448
Identification
Common NameSulfometuron-methyl
ClassSmall Molecule
DescriptionA benzoate ester that is the methyl ester of 2-{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoic acid.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sulfometuron-methylChEBI
Sulphometuron-methylGenerator
Sulphometuron methylGenerator
Chemical FormulaC15H16N4O5S
Average Molecular Mass364.376 g/mol
Monoisotopic Mass364.084 g/mol
CAS Registry Number74222-97-2
IUPAC Namemethyl 2-({[(4,6-dimethylpyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate
Traditional Namesulfometuron methyl
SMILESCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(C)=CC(C)=N1
InChI IdentifierInChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)
InChI KeyZDXMLEQEMNLCQG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Benzoate ester
  • Benzenesulfonyl group
  • Benzoyl
  • Sulfonylurea
  • Pyrimidine
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Methyl ester
  • Aminosulfonyl compound
  • Carboxylic acid ester
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxide
  • 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 Solubility0.0075 g/LALOGPS
logP1.75ALOGPS
logP1.29ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)3.5ChemAxon
pKa (Strongest Basic)2.33ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area127.35 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity90.73 m³·mol⁻¹ChemAxon
Polarizability36.06 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-1902000000-3ce32bff581de5a0dea7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0249000000-94678c22f89a1d95ec29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-6971000000-098d7edce7feada6d45eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zg0-3910000000-2de7df6e1e4e3899ba79Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03k9-0739000000-0ebb3b1402de2fd402bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0692000000-411e61be888b34b27edcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-7920000000-ac3fecc8f7147d3302f3Spectrum
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 IDHMDB0258595
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD0-1692
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSulfometuron methyl
Chemspider ID47881
ChEBI ID9348
PubChem Compound IDNot Available
Kegg Compound IDC10955
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16593715
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23436573
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24054250
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=3003025
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=6090425
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=6378902
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=8998980
8.