Flumetsulam (T3D3845)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesGene RegulationTargets (1)XML
Targets (1)
Record Information
Version2.0
Creation Date2013-04-25 07:56:51 UTC
Update Date2014-12-24 20:26:33 UTC
Accession NumberT3D3845
Identification
Common NameFlumetsulam
ClassSmall Molecule
DescriptionFlumetsulam is a sulfonanilide herbicide that is used for post-emergence control for undersown wheat and certain legume crops and pastures.
Compound Type
  • Amide
  • Herbicide
  • Organic Compound
  • Organofluoride
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Synonym
Broadstrike
N-(2,6-Difluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
N-(2,6-Difluorophenyl)-5-methyl[1,2,4]triazolo-[1,5-a]pyrimidine-2-sulfonamide
N-(2,6-Difluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
Chemical FormulaC12H9F2N5O2S
Average Molecular Mass325.294 g/mol
Monoisotopic Mass325.045 g/mol
CAS Registry Number98967-40-9
IUPAC NameN-(2,6-difluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
Traditional NameN-(2,6-difluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
SMILESCC1=NC2=NC(=NN2C=C1)S(=O)(=O)NC1=C(F)C=CC=C1F
InChI IdentifierInChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3
InChI KeyInChIKey=RXCPQSJAVKGONC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2,4-triazolopyrimidine-2-sulfonanilides. These are polycyclic aromatic compounds containing a 1,2,4-triazolo[1,5-a]pyrimidine ring system, which is substituted with a sulfonanilide at the 2-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazolopyrimidines
Sub Class1,2,4-triazolopyrimidine-2-sulfonamides
Direct Parent1,2,4-triazolopyrimidine-2-sulfonanilides
Alternative Parents
Substituents
  • 1,2,4-triazolopyrimidine-2-sulfonanilide
  • Sulfanilide
  • Halobenzene
  • Fluorobenzene
  • Pyrimidine
  • Aryl fluoride
  • Organosulfonic acid amide
  • Benzenoid
  • Aryl halide
  • Monocyclic benzene moiety
  • 1,2,4-triazole
  • Triazole
  • Aminosulfonyl compound
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Heteroaromatic compound
  • Azole
  • Sulfonyl
  • Azacycle
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organosulfur compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
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
LogPNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.073 g/LALOGPS
logP2.39ALOGPS
logP1.8ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)8.8ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.25 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity85.41 m³·mol⁻¹ChemAxon
Polarizability29.31 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0109000000-1acfb433a6cbb356b9fa2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-0902000000-2b2befb6c154013b9ff72016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-5900000000-f942b5059536cd8fcc932016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0309000000-68074fb6f654cca3a8e52016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-7d3062aa06fd3a1cbac92016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0900000000-e81067d1fe60c7bbd5572016-08-03View Spectrum
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
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
PubChem Compound ID91759
ChEMBL IDCHEMBL1389671
ChemSpider ID82857
KEGG IDC18852
UniProt IDNot Available
OMIM ID
ChEBI IDNot Available
BioCyc IDNot Available
CTD IDNot Available
Stitch IDNot Available
PDB IDNot Available
ACToR IDNot Available
Wikipedia LinkNot Available
References
Synthesis ReferenceNot Available
MSDST3D3845.pdf
General ReferencesNot Available
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available

Targets

Target Details
1. Thrombomodulin
General Function:
Transmembrane signaling receptor activity
Specific Function:
Thrombomodulin is a specific endothelial cell receptor that forms a 1:1 stoichiometric complex with thrombin. This complex is responsible for the conversion of protein C to the activated protein C (protein Ca). Once evolved, protein Ca scissions the activated cofactors of the coagulation mechanism, factor Va and factor VIIIa, and thereby reduces the amount of thrombin generated.
Gene Name:
THBD
Uniprot ID:
P07204
Molecular Weight:
60328.72 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
AC504.44 uMBSK_3C_Thrombomodulin_upBioSeek
References
  1. Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]