Foramsulfuron (CHEM002815)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2013-04-25 07:56:52 UTC
Update Date2026-05-20 17:29:48 UTC
Accession NumberCHEM002815
Identification
Common NameForamsulfuron
ClassSmall Molecule
DescriptionForamsulfuron is a sulfonylurea herbicide registered for use on field corn.
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
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-(4,6-Dimethoxypyrimidin-2-yl)-3-[2-(dimethylcarbamoyl)-5-formamidophenylsulfonyl]ureaChEBI
1-(4,6-Dimethoxypyrimidin-2-yl)-3-[2-(dimethylcarbamoyl)-5-formamidophenylsulphonyl]ureaGenerator
ForamsulphuronGenerator
Chemical FormulaC17H20N6O7S
Average Molecular Mass452.442 g/mol
Monoisotopic Mass452.111 g/mol
CAS Registry Number173159-57-4
IUPAC NameNot Available
Traditional Name2-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]aminosulfonyl}-4-formamido-N,N-dimethylbenzamide
SMILES[H]N(C([H])=O)C1=C([H])C(=C(C([H])=C1[H])C(=O)N(C([H])([H])[H])C([H])([H])[H])S(=O)(=O)N([H])C(=O)N([H])C1=NC(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=N1
InChI IdentifierInChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
InChI KeyPXDNXJSDGQBLKS-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
  • Acylaminobenzoic acid or derivatives
  • Benzenesulfonamide
  • Anilide
  • Benzoic acid or derivatives
  • Benzenesulfonyl group
  • Benzamide
  • Benzoyl
  • N-arylamide
  • Alkyl aryl ether
  • Pyrimidine
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Aminosulfonyl compound
  • Tertiary carboxylic acid amide
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Carboxamide group
  • Carbonic acid derivative
  • Secondary carboxylic acid amide
  • Ether
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organosulfur compound
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
Predicted Properties
PropertyValueSource
Water Solubility0.018 g/LALOGPS
logP0.63ALOGPS
logP0.59ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.47ChemAxon
pKa (Strongest Basic)1.68ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area168.92 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity112.32 m³·mol⁻¹ChemAxon
Polarizability43.39 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, Positivesplash10-0kmi-0270900000-473aaa186a4ceed39e3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fu-0690100000-1f5857726e445166b6e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006y-1910000000-df2c409c5e02afb2d0d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0630900000-0542c36676e8f5095ee5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-8391100000-9165efb533af0621b23cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-116r-9540000000-1dda2e9f49213f876268Spectrum
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 ID83502
PubChem Compound ID11419598
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=25180862
2.