Tribenuron (CHEM043832)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:19:28 UTC
Update Date2016-11-09 01:23:00 UTC
Accession NumberCHEM043832
Identification
Common NameTribenuron
ClassSmall Molecule
DescriptionAn N-sulfonylurea that is N-(2-carboxybenzenesulfonyl)urea bearing additional methyl and 4-methoxy-6-methyl-1,3,5-triazin-2-yl substituents at position N3. A foliar acting, post-emergence herbicide used to control broad-leaved weeds in cereals, normally used as the methyl variant.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-{[N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-N-methyl-(C-hydroxycarbonimidoyl)amino]sulfonyl}benzoateGenerator
2-{[N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-N-methyl-(C-hydroxycarbonimidoyl)amino]sulphonyl}benzoateGenerator
2-{[N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-N-methyl-(C-hydroxycarbonimidoyl)amino]sulphonyl}benzoic acidGenerator
Chemical FormulaC14H15N5O6S
Average Molecular Mass381.360 g/mol
Monoisotopic Mass381.074 g/mol
CAS Registry Number106040-48-6
IUPAC Name2-{[N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-N-methyl-(C-hydroxycarbonimidoyl)amino]sulfonyl}benzoic acid
Traditional Name2-[N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-N-methyl-(C-hydroxycarbonimidoyl)aminosulfonyl]benzoic acid
SMILESCOC1=NC(C)=NC(=N1)N(C)C(O)=NS(=O)(=O)C1=CC=CC=C1C(O)=O
InChI IdentifierInChI=1S/C14H15N5O6S/c1-8-15-12(17-13(16-8)25-3)19(2)14(22)18-26(23,24)10-7-5-4-6-9(10)11(20)21/h4-7H,1-3H3,(H,18,22)(H,20,21)
InChI KeyBQZXUHDXIARLEO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Benzoic acid
  • Benzoic acid or derivatives
  • Benzenesulfonyl group
  • Benzoyl
  • 2-methoxy-1,3,5-triazine
  • Alkoxy-s-triazine
  • Sulfonylurea
  • N-aliphatic s-triazine
  • Alkyl aryl ether
  • Amino-1,3,5-triazine
  • 1,3,5-triazine
  • Triazine
  • Organic sulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Heteroaromatic compound
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • 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 Solubility0.084 g/LALOGPS
logP0.65ALOGPS
logP2.45ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)2.04ChemAxon
pKa (Strongest Basic)0.74ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area155.17 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.17 m³·mol⁻¹ChemAxon
Polarizability35.37 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0r0r-0569000000-0b725e9025d4ac559350Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-1900000000-3f8dba2939a20bb22fafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0550-4910000000-8c70ef1c2a2110d24c05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0209000000-977f9f156957ca6b0e7dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ka9-5439000000-6097c724c3202b14056dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-72be81b5faad244b151bSpectrum
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 ID83571
PubChem Compound ID91772
Kegg Compound IDC18900
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available