Prosulfuron (CHEM002873)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (12)XML
Record Information
Version1.0
Creation Date2013-04-25 07:56:54 UTC
Update Date2016-11-09 01:08:59 UTC
Accession NumberCHEM002873
Identification
Common NameProsulfuron
ClassSmall Molecule
DescriptionProsulfuron is a sulfonylurea herbicide that controls certain annual broadleaved weeds including velvetleaf, common cocklebur, common lambsquarters, redroot pigweed and ragweed. Sulfonylurea herbicides inhibit the production of branched-chain amino acids, including valine, leucine, and isoleucine. Without these amino acids, protein synthesis is not possible, and susceptible plants cease growth and die. Sulfonylurea herbicides are applied at low doses and have high level of herbicide activity [3]. Sulfonylurea herbicides are absorbed quickly by the shoots or roots of susceptible plants and are translocated throughout the plant.
Contaminant Sources
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Amide
  • Amine
  • Ether
  • Herbicide
  • Industrial/Workplace Toxin
  • Organic Compound
  • Organofluoride
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
ProsulphuronGenerator
Chemical FormulaC15H16F3N5O4S
Average Molecular Mass419.379 g/mol
Monoisotopic Mass419.088 g/mol
CAS Registry Number94125-34-5
IUPAC Name3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-[2-(3,3,3-trifluoropropyl)benzenesulfonyl]urea
Traditional Nameprosulfuron
SMILESCOC1=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F)=NC(C)=N1
InChI IdentifierInChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)
InChI KeyLTUNNEGNEKBSEH-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
  • Benzenesulfonyl group
  • 2-methoxy-1,3,5-triazine
  • Alkoxy-s-triazine
  • Alkyl aryl ether
  • 1,3,5-triazine
  • Triazine
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Heteroaromatic compound
  • Sulfonyl
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.098 g/LALOGPS
logP2.09ALOGPS
logP3.49ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.51ChemAxon
pKa (Strongest Basic)0.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area123.17 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity95.38 m³·mol⁻¹ChemAxon
Polarizability37.35 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, Positivesplash10-0udl-0690300000-4041fefaff11f0ce0c8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0920000000-ecc62ead550fedc37170Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9800000000-dac68fc63be3d7f5dc04Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-1759800000-995ff88d75daa484c1b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3290000000-573ef35803fc7f512ca4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-a10746b01fa35783b49aSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
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 IDNot Available
PubChem Compound ID91751
Kegg Compound IDC10950
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available