Flucarbazone-sodium (CHEM017435)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:20:39 UTC
Update Date2016-11-09 01:15:35 UTC
Accession NumberCHEM017435
Identification
Common NameFlucarbazone-sodium
ClassSmall Molecule
DescriptionAn organic sodium salt resulting from the formal reaction of the sulfonamide amino group of flucarbazone with 1 mol eq. of sodium hydride. An acetolactate synthase inhibitor, it is used as a herbicide to control grass weeds in cereal crops. Not approved for use within the European Union.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
BAY-MKH 6562ChEBI
Flucarbazone-naChEBI
MKH 6562ChEBI
Sodium [(4,5-dihydro-3-methoxy-4-methyl-5-oxo-1H-1,2,4-triazol-1-yl)carbonyl]{[2-(trifluoromethoxy)phenyl]sulfonyl}azanideChEBI
Sodium [(4,5-dihydro-3-methoxy-4-methyl-5-oxo-1H-1,2,4-triazol-1-yl)carbonyl]{[2-(trifluoromethoxy)phenyl]sulphonyl}azanideGenerator
Chemical FormulaC12H10F3N4NaO6S
Average Molecular Mass418.280 g/mol
Monoisotopic Mass418.017 g/mol
CAS Registry Number181274-17-9
IUPAC Namesodium 3-methoxy-4-methyl-5-oxo-N-[2-(trifluoromethoxy)benzenesulfonyl]-4,5-dihydro-1H-1,2,4-triazole-1-carboximidate
Traditional Namesodium 3-methoxy-4-methyl-5-oxo-N-[2-(trifluoromethoxy)benzenesulfonyl]-1,2,4-triazole-1-carboximidate
SMILES[Na+].COC1=NN(C([O-])=NS(=O)(=O)C2=CC=CC=C2OC(F)(F)F)C(=O)N1C
InChI IdentifierInChI=1S/C12H11F3N4O6S.Na/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15;/h3-6H,1-2H3,(H,17,20);/q;+1/p-1
InChI KeyUOUXAYAIONPXDH-UHFFFAOYSA-M
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
  • Phenol ether
  • Alkyl aryl ether
  • Sulfonylurea
  • Azole
  • 1,2,4-triazole
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Triazoline
  • Trihalomethane
  • Organoheterocyclic compound
  • Organic alkali metal salt
  • Organic metal halide
  • Azacycle
  • Ether
  • Organic nitrogen compound
  • Organic salt
  • Organic sodium salt
  • Hydrocarbon derivative
  • Halomethane
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Solubility0.071 g/LALOGPS
logP2.45ALOGPS
logP3.3ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.53ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area123.93 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity85.46 m³·mol⁻¹ChemAxon
Polarizability31.45 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, Positivesplash10-014r-0293600000-910f69ded7bf252e3c7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gw0-1980000000-05e038cf35e97de72e7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9310000000-7ed47c6d57ea277d02f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1003900000-2015cd7c221c0c4a1111Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-9133500000-cb1f9ee7f2b1d8e9f5c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9000000000-8c149371e5b08b23d841Spectrum
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 ID82010
PubChem Compound ID3081366
Kegg Compound IDC18851
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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