Iodosulfuron-methyl (CHEM043815)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:18:14 UTC
Update Date2016-11-09 01:22:59 UTC
Accession NumberCHEM043815
Identification
Common NameIodosulfuron-methyl
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Methyl 4-iodo-2-{[N-(6-methoxy-4-methyl-1,2-dihydro-1,3,5-triazin-2-ylidene)-(C-hydroxycarbonimidoyl)amino]sulfonyl}benzoic acidGenerator
Methyl 4-iodo-2-{[N-(6-methoxy-4-methyl-1,2-dihydro-1,3,5-triazin-2-ylidene)-(C-hydroxycarbonimidoyl)amino]sulphonyl}benzoateGenerator
Methyl 4-iodo-2-{[N-(6-methoxy-4-methyl-1,2-dihydro-1,3,5-triazin-2-ylidene)-(C-hydroxycarbonimidoyl)amino]sulphonyl}benzoic acidGenerator
Chemical FormulaC14H14IN5O6S
Average Molecular Mass507.260 g/mol
Monoisotopic Mass506.971 g/mol
CAS Registry Number185119-76-0
IUPAC Namemethyl 4-iodo-2-{[N-(6-methoxy-4-methyl-1,2-dihydro-1,3,5-triazin-2-ylidene)-(C-hydroxycarbonimidoyl)amino]sulfonyl}benzoate
Traditional Namemethyl 4-iodo-2-[N-(4-methoxy-6-methyl-3H-1,3,5-triazin-2-ylidene)-(C-hydroxycarbonimidoyl)aminosulfonyl]benzoate
SMILESCOC(=O)C1=C(C=C(I)C=C1)S(=O)(=O)N=C(O)N=C1NC(OC)=NC(C)=N1
InChI IdentifierInChI=1S/C14H14IN5O6S/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)
InChI KeyVWGAYSCWLXQJBQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as s-triazinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a s-triazine ring which is substituted with a urea at the ring 2-position.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassSulfonylureas
Direct ParentS-triazinyl-2-sulfonylureas
Alternative Parents
Substituents
  • S-triazinyl-2-sulfonylurea
  • Benzoate ester
  • Benzenesulfonamide
  • 4-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • Benzenesulfonyl group
  • Benzoic acid or derivatives
  • Benzoyl
  • 2-methoxy-1,3,5-triazine
  • Alkoxy-s-triazine
  • Iodobenzene
  • Halobenzene
  • Amino-1,3,5-triazine
  • Alkyl aryl ether
  • Aryl halide
  • Aryl iodide
  • 1,3,5-triazine
  • Monocyclic benzene moiety
  • Triazine
  • Benzenoid
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Methyl ester
  • Aminosulfonyl compound
  • Carboxylic acid ester
  • Carbonic acid derivative
  • Carboxylic acid derivative
  • Azacycle
  • Ether
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Organohalogen compound
  • Organoiodide
  • Organooxygen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility0.0069 g/LALOGPS
logP1.63ALOGPS
logP1.76ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)2.8ChemAxon
pKa (Strongest Basic)-0.79ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area151.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity102.71 m³·mol⁻¹ChemAxon
Polarizability40.88 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, Positivesplash10-000f-0709130000-090e86ead164dbf831f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-0901000000-b6938ea3bfc57ee5d713Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006y-8941000000-d620db519ee4179f4cdcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-1704690000-b20687e508c78ba1f5c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-4119000000-a72195951921cd6f6be2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-97be9831cb8c733e1ee8Spectrum
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 IDNot Available
PubChem Compound ID11027582
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available