metabolite SYN 530561 of Dimethachlor (CHEM042999)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:30:59 UTC
Update Date2016-11-09 01:22:50 UTC
Accession NumberCHEM042999
Identification
Common Namemetabolite SYN 530561 of Dimethachlor
ClassSmall Molecule
DescriptionAn N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a (2-carboxyphenyl)sulfonyl group, while the other has been substituted by a 4-chloro-6-methoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester) as a herbicide.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-(4-Chloro-6-methoxypyrimidin-2-ylcarbamoylsulfamoyl)benzoic acidChEBI
2-[[[[(4-Chloro-6-methoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]benzoic acidChEBI
2-(4-Chloro-6-methoxypyrimidin-2-ylcarbamoylsulfamoyl)benzoateGenerator
2-(4-Chloro-6-methoxypyrimidin-2-ylcarbamoylsulphamoyl)benzoateGenerator
2-(4-Chloro-6-methoxypyrimidin-2-ylcarbamoylsulphamoyl)benzoic acidGenerator
2-[[[[(4-Chloro-6-methoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]benzoateGenerator
2-[[[[(4-Chloro-6-methoxy-2-pyrimidinyl)amino]carbonyl]amino]sulphonyl]benzoateGenerator
2-[[[[(4-Chloro-6-methoxy-2-pyrimidinyl)amino]carbonyl]amino]sulphonyl]benzoic acidGenerator
Chemical FormulaNot Available
Average Molecular MassNot Available
Monoisotopic MassNot Available
CAS Registry Number1138220-18-4
IUPAC Name2-({[(4-chloro-6-methoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)benzoic acid
Traditional Name2-{[(4-chloro-6-methoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]aminosulfonyl}benzoic acid
SMILESNot Available
InChI IdentifierNot Available
InChI KeyNot Available
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
  • Benzoic acid or derivatives
  • Benzenesulfonyl group
  • Benzoic acid
  • Benzoyl
  • Alkyl aryl ether
  • Halopyrimidine
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Pyrimidine
  • Benzenoid
  • Organic sulfonic acid or derivatives
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Heteroaromatic compound
  • Carbonic acid derivative
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organochloride
  • Organooxygen compound
  • Organosulfur compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.05 g/LALOGPS
logP1.12ALOGPS
logP2.78ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)0.84ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area151.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity90.18 m³·mol⁻¹ChemAxon
Polarizability33.81 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, Positivesplash10-1009-0649000000-3156d8b6696a8d10804aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2910000000-8ae6b97ec14648504c9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-8910000000-fc60c256bffc5ad8135eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-0759000000-f292b57cc43a509c876eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9451000000-163259e7749db9fca722Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar0-9510000000-22feab864f5d765ac6eeSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
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 ID81953
PubChem Compound ID91762
Kegg Compound IDC18777
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available