Triasulfuron (CHEM002897)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (7)XML
Record Information
Version1.0
Creation Date2013-04-25 07:56:55 UTC
Update Date2016-11-09 01:08:59 UTC
Accession NumberCHEM002897
Identification
Common NameTriasulfuron
ClassSmall Molecule
DescriptionTriasulfuron is a selective sulfonylurea herbicide, which is absorbed by the leaves and the roots and is distributed through the plant to the meristems. It inhibits the biosynthesis of essential branched-chain amino acids valine and isoleucine, which prevents cell division and the plant growth is stopped. It is used as a herbicide in the cultivation of cereals (wheat, barley and triticale ) and can be applied before or after the emergence of the weeds.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Amide
  • Amine
  • Ether
  • Herbicide
  • Organic Compound
  • Organochloride
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-[2-(2-Chloroethoxy)phenylsulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)ureaChEBI
2-(2-Chloroethoxy)-N-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]benzenesulfonamideChEBI
1-[2-(2-Chloroethoxy)phenylsulphonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)ureaGenerator
2-(2-Chloroethoxy)-N-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]benzenesulphonamideGenerator
TriasulphuronGenerator
LogranMeSH
Chemical FormulaC14H16ClN5O5S
Average Molecular Mass401.825 g/mol
Monoisotopic Mass401.056 g/mol
CAS Registry Number82097-50-5
IUPAC Name1-[2-(2-chloroethoxy)benzenesulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
Traditional Nametriasulfuron
SMILESCOC1=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl)=NC(C)=N1
InChI IdentifierInChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)
InChI KeyXOPFESVZMSQIKC-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
  • Phenoxy compound
  • 2-methoxy-1,3,5-triazine
  • Alkoxy-s-triazine
  • Phenol ether
  • Alkyl aryl ether
  • Triazine
  • 1,3,5-triazine
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxide
  • Alkyl halide
  • Alkyl chloride
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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 Solubility0.038 g/LALOGPS
logP1.7ALOGPS
logP2.55ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3.43ChemAxon
pKa (Strongest Basic)0.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area132.4 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity96.16 m³·mol⁻¹ChemAxon
Polarizability38.1 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, Positivesplash10-001l-1691200000-e55b0f9c5fc1ef0f0e3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0930000000-c974274aaf25a2675539Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-8900000000-1cb0305f895800c47ea0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-1539500000-cf152b3002160c43d4cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056a-5793000000-bbde2e1153511e0256d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-259633ea5d65a770d590Spectrum
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 ID9673
PubChem Compound ID73282
Kegg Compound IDC10961
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11048847
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11853485
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=12926882
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=15648757
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=16785172
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=8539299