Trifloxysulfuron-sodium (CHEM002901)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (5)XML
Record Information
Version1.0
Creation Date2013-04-25 07:56:55 UTC
Update Date2016-11-09 01:08:59 UTC
Accession NumberCHEM002901
Identification
Common NameTrifloxysulfuron-sodium
ClassSmall Molecule
DescriptionTrifloxysulfuron-sodium is a sulfonylurea class herbicide that functions as an ALS inhibitor. It is a systemic herbicide that moves throughout the plant tissue and prevents plants from producing an essential enzyme, acetolactate synthase (ALS or AHAS), which is not found in animals. This enzyme is key for the biosynthesis of branched chain amino acids. Susceptible plants will stop growing soon after treatment, but plant death and decomposition will occur over several weeks. It is used for the control of broadleaf weeds found on lawns and turf such as clover, dandelions and carpetweed,
Contaminant Sources
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Amide
  • Amine
  • Ether
  • Herbicide
  • Organic Compound
  • Organofluoride
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Trifloxysulphuron-sodiumGenerator
Chemical FormulaC14H13F3N5NaO6S
Average Molecular Mass459.333 g/mol
Monoisotopic Mass459.044 g/mol
CAS Registry Number199119-58-9
IUPAC Namesodium [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]({[3-(2,2,2-trifluoroethoxy)pyridin-2-yl]sulfonyl})azanide
Traditional Namesodium [(4,6-dimethoxypyrimidin-2-yl)carbamoyl][3-(2,2,2-trifluoroethoxy)pyridin-2-ylsulfonyl]azanide
SMILES[Na+].COC1=CC(OC)=NC(NC(=O)[N-]S(=O)(=O)C2=NC=CC=C2OCC(F)(F)F)=N1
InChI IdentifierInChI=1S/C14H14F3N5O6S.Na/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17;/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23);/q;+1/p-1
InChI KeyUFEIWEXHHOXPGP-UHFFFAOYSA-M
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
  • Pyridine-2-sulfonamide
  • Alkyl aryl ether
  • Pyridine
  • Pyrimidine
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Carbonic acid derivative
  • Ether
  • Organic metal halide
  • Azacycle
  • Organic alkali metal salt
  • Carbene-type 1,3-dipolar compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Alkyl halide
  • Hydrocarbon derivative
  • Organic oxide
  • Alkyl fluoride
  • Organosulfur compound
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Organic sodium salt
  • Organic zwitterion
  • Carbonyl group
  • Organic oxygen compound
  • Organic salt
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility0.23 g/LALOGPS
logP2.04ALOGPS
logP2.28ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)1.69ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area138.83 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity92.35 m³·mol⁻¹ChemAxon
Polarizability35.27 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, Positivesplash10-0bt9-1932100000-f67365512e436916da5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0900000000-fa916a31fcdd3a0d0349Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1900000000-5920bf1031af01b747f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0420900000-9f61612f24cb79d539e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-9271100000-49c94781378f48921a96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06vi-9420000000-f3264a0a088618f3263dSpectrum
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/SourcesThis is a man-made compound that is used as a pesticide.
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 ID16212143
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available