Record Information
Version1.0
Creation Date2013-04-25 07:56:53 UTC
Update Date2016-11-09 01:08:59 UTC
Accession NumberCHEM002859
Identification
Common NamePenoxsulam
ClassSmall Molecule
DescriptionPenoxsulam, also sold under the brand name Granite, is an acetolactate synthase inhibitor herbicide developed in the mid-2000s. This substance is designed to control existing broadleaf weeds and similar plants in lawns, rice fields and cereal crops.
Contaminant Sources
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Amide
  • Ether
  • Herbicide
  • Organic Compound
  • Organofluoride
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC16H14F5N5O5S
Average Molecular Mass483.370 g/mol
Monoisotopic Mass483.064 g/mol
CAS Registry Number219714-96-2
IUPAC Name2-(2,2-difluoroethoxy)-N-{5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}-6-(trifluoromethyl)benzene-1-sulfonamide
Traditional Name2-(2,2-difluoroethoxy)-N-{5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}-6-(trifluoromethyl)benzenesulfonamide
SMILESCOC1=CN=C(OC)N2N=C(NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)N=C12
InChI IdentifierInChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)
InChI KeySYJGKVOENHZYMQ-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
  • Trifluoromethylbenzene
  • Benzenesulfonyl group
  • Triazolopyrimidine
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Pyrimidine
  • Organosulfonic acid amide
  • Azole
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Triazole
  • 1,2,4-triazole
  • Heteroaromatic compound
  • Aminosulfonyl compound
  • Ether
  • Organoheterocyclic compound
  • Azacycle
  • Alkyl halide
  • Alkyl fluoride
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.11 g/LALOGPS
logP3.13ALOGPS
logP2.69ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)6.55ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area116.94 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity109.12 m³·mol⁻¹ChemAxon
Polarizability39.6 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0v4l-2231900000-da5b1a5df8825b4b942fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-08fr-4931000000-9b57e6dbdc1a8cb9f71eSpectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-03di-4930000000-444d3cb3077120354007Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-03dj-6920000000-31a858b8544a7fe502a8Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-03dj-5920000000-568f2d2489bb4ffbc802Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-03yj-8910000000-48471728ea79387c03b9Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-052r-3900000000-fde46eb03ef23a42efbfSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-01si-6937600000-24abcbe8daf4fe1be8eeSpectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-001i-0000900000-88dfa08f44c625cd9ecdSpectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-052r-3900000000-1d1e4754ddae974ae1f5Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0abi-7900000000-9969a20d7bcb57b95e3bSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0002-0900200000-333d87663d28c7893bc6Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-001i-0000900000-6d301d0ed286eb891037Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0002-0900000000-7993f81f29b4fc8cc177Spectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0hgd-1900000000-bfa7b023a3c9de2ca28fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-3010900000-e7b278652ebb4adef6f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1372900000-303b4f729ec993e90565Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-9612100000-b49a755fcde1644eb94fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0159-0000900000-25dd86feec1a7c84bd43Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9012800000-5e5237bb70d35d16689bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9101000000-0babeb528d4f2e64eb00Spectrum
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 IDHMDB0256242
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 ID9959655
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDC18481
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available