Oxasulfuron (CHEM002856)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (27)XML
Record Information
Version1.0
Creation Date2013-04-25 07:56:53 UTC
Update Date2026-08-19 20:03:28 UTC
Accession NumberCHEM002856
Identification
Common NameOxasulfuron
ClassSmall Molecule
DescriptionOxasulfuron is an exogenous organic compound with the formula C17H18N4O6S and an average molecular weight of 406.41 g/mol. It exists as a solid at room temperature. Oxasulfuron belongs to the sulfonylureas, a subclass of organonitrogen compounds within the organic compounds. The compound is associated with two recorded sources: electrical and electronic equipment (video games) and building and construction (floors). In biological contexts, oxasulfuron has two recorded protein targets: urokinase plasminogen activator surface receptor (PLAUR) and tumor necrosis factor receptor superfamily member 5 (CD40).
Contaminant Sources
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Amide
  • Amine
  • Ester
  • Ether
  • Herbicide
  • Organic Compound
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
OxasulphuronGenerator
Chemical FormulaC17H18N4O6S
Average Molecular Mass406.413 g/mol
Monoisotopic Mass406.095 g/mol
CAS Registry Number144651-06-9
IUPAC Nameoxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
Traditional Nameoxasulfuron
SMILESCC1=CC(C)=NC(NC(=O)NS(=O)(=O)C2=C(C=CC=C2)C(=O)OC2COC2)=N1
InChI IdentifierInChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)
InChI KeyIOXAXYHXMLCCJJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrimidinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a pyrimidine ring which is substituted with a sulfonylurea at the ring 2-position.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassSulfonylureas
Direct ParentPyrimidinyl-2-sulfonylureas
Alternative Parents
Substituents
  • Pyrimidinyl-2-sulfonylurea
  • Benzenesulfonamide
  • Benzoate ester
  • Benzoic acid or derivatives
  • Benzenesulfonyl group
  • Benzoyl
  • Monocyclic benzene moiety
  • Pyrimidine
  • Benzenoid
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Carboxylic acid ester
  • Carbonic acid derivative
  • Oxetane
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
Predicted Properties
PropertyValueSource
Water Solubility0.026 g/LALOGPS
logP1.52ALOGPS
logP1.13ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.5ChemAxon
pKa (Strongest Basic)2.33ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area136.58 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity99.48 m³·mol⁻¹ChemAxon
Polarizability40.13 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-0a4i-7393800000-ad44cc0de7a6e35a8427Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-9670000000-8f134635642f3503d81dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdi-7901000000-e6f5d0992868d94e6072Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ab9-6935600000-15084f1d7bffa0caf157Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3592100000-faa91ea2c10de384794fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00b9-2972000000-d5264bf70b5865375c0dSpectrum
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 ID86443
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available