Iodosulfuron-methyl-sodium (CHEM002826)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (2)XML
Record Information
Version1.0
Creation Date2013-04-25 07:56:52 UTC
Update Date2016-11-09 01:08:58 UTC
Accession NumberCHEM002826
Identification
Common NameIodosulfuron-methyl-sodium
ClassSmall Molecule
DescriptionIodosulfuron-methyl-sodium is a broad spectrum, post-emergence herbicide used throughout the world for treating wheat and other cereals. It is classified as an imidazolinone herbicide. Iodosulfuron-methyl-sodium inhibits the acetohydroxy acid synthase (AHAS) enzyme which is responsible for the synthesis of the branched chain amino acids valine, leucine, and isoleucine. When applied, Iodosulfuron-methyl-sodium halts weed growth which eventually kills the weed or causes the weed to die due to its incapability to compete with surrounding vegetation.
Contaminant Sources
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Amide
  • Amine
  • Ester
  • Ether
  • Herbicide
  • Organic Compound
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Iodosulfuron-methyl sodium saltKegg
Iodosulphuron-methyl sodium saltGenerator
Iodosulphuron-methyl-sodiumGenerator
Chemical FormulaC14H13IN5NaO6S
Average Molecular Mass529.242 g/mol
Monoisotopic Mass528.953 g/mol
CAS Registry Number144550-36-7
IUPAC Namesodium [5-iodo-2-(methoxycarbonyl)benzenesulfonyl][(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide
Traditional Namesodium [5-iodo-2-(methoxycarbonyl)benzenesulfonyl][(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide
SMILES[Na+].COC(=O)C1=C(C=C(I)C=C1)S(=O)(=O)[N-]C(=O)NC1=NC(OC)=NC(C)=N1
InChI IdentifierInChI=1S/C14H14IN5O6S.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h4-6H,1-3H3,(H2,16,17,18,19,20,22);/q;+1/p-1
InChI KeyJUJFQMPKBJPSFZ-UHFFFAOYSA-M
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
  • 4-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • Benzenesulfonyl group
  • 2-methoxy-1,3,5-triazine
  • Alkoxy-s-triazine
  • Benzoyl
  • Alkyl aryl ether
  • Halobenzene
  • Iodobenzene
  • Aryl halide
  • Aryl iodide
  • Triazine
  • 1,3,5-triazine
  • Organic sulfonic acid or derivatives
  • Methyl ester
  • Organosulfonic acid or derivatives
  • Heteroaromatic compound
  • Sulfonyl
  • Carboxylic acid ester
  • Organic alkali metal salt
  • Organoheterocyclic compound
  • Organic metal halide
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organohalogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic salt
  • Organoiodide
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic zwitterion
  • Organic sodium salt
  • Organic nitrogen compound
  • 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 Solubility0.82 g/LALOGPS
logP1.81ALOGPS
logP3ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.45ChemAxon
pKa (Strongest Basic)0.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area146.67 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity104.94 m³·mol⁻¹ChemAxon
Polarizability41.91 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01p6-0719120000-d01c7a5c7e35cd4ff301Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01r6-1913000000-73dd620374cc6f7836c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01x4-8980000000-e3b70517ea3b43bd9eafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004s-1505980000-9a0850c8ab457eec0de7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-3109110000-05be7cc7a480f7ebaa21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-15b4d73970ed9f054d40Spectrum
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 ID16760189
Kegg Compound IDC18431
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available