Rimsulfuron (CHEM003495)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (38)XML
Record Information
Version1.0
Creation Date2014-08-29 06:51:45 UTC
Update Date2026-08-19 06:13:43 UTC
Accession NumberCHEM003495
Identification
Common NameRimsulfuron
ClassSmall Molecule
DescriptionRimsulfuron is an exogenous organic compound with the formula C14H17N5O7S2 and an average molecular weight of 431.44 g/mol. It exists as a solid at room temperature. Rimsulfuron belongs to the pyridinesulfonamides, a subclass of pyridines and derivatives within the organic compounds. The compound is found in or released from 11 recorded sources, including household items such as coins, building and construction materials like floors and roofs, and drinking water and water supply. It is also associated with electrical and electronic equipment, specifically antennas, colour television systems, discharge lamps, discharge tubes with liquid pool cathodes, radio transmission systems, and two additional sources. The recorded route of exposure for this substance is oral. In biological systems, rimsulfuron interacts with 12 recorded protein targets. These include tumor necrosis factor (TNF), plasminogen activator inhibitor 1 (SERPINE1), C-C motif chemokine 2 (CCL2), C-X-C motif chemokine 10 (CXCL10), and eight other proteins.
Contaminant Sources
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Amide
  • Ether
  • Herbicide
  • Organic Compound
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
RimsulphuronGenerator
N-((4,6-Dimethoxypyrimidin-2-yl)aminocarbonyl)-3-(ethylsulfonyl)-2-pyridine-sulfonamideMeSH
Chemical FormulaC14H17N5O7S2
Average Molecular Mass431.444 g/mol
Monoisotopic Mass431.057 g/mol
CAS Registry Number122931-48-0
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea
Traditional Namerimsulfuron
SMILESCCS(=O)(=O)C1=CC=CN=C1S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1
InChI IdentifierInChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
InChI KeyMEFOUWRMVYJCQC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyridinesulfonamides. These are heterocyclic compounds containing a pyridine ring substituted by one or more sulfonamide groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinesulfonamides
Direct ParentPyridinesulfonamides
Alternative Parents
Substituents
  • Pyridine-2-sulfonamide
  • Alkyl aryl ether
  • Sulfonylurea
  • Pyrimidine
  • Sulfone
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Aminosulfonyl compound
  • Heteroaromatic compound
  • Ether
  • Carboximidic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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 Solubility0.053 g/LALOGPS
logP0.76ALOGPS
logP0.83ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)1.69ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area166.54 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity99.9 m³·mol⁻¹ChemAxon
Polarizability40.05 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, Positivesplash10-0f89-0290800000-4b9abfc33bf7ebca8923Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1920000000-5288491adc752b6a3eb5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2930000000-2071a479c022576b5391Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ue9-0932800000-b331822b8c15de6002c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-9561100000-209bcd793156cd1c0995Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0m29-9440000000-52fdecfe29e036a10ba9Spectrum
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 ID8866
PubChem Compound ID91779
Kegg Compound IDC10952
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23076614
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24238286
3.