Pyrithiobac-sodium (CHEM002878)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (7)XML
Record Information
Version1.0
Creation Date2013-04-25 07:56:54 UTC
Update Date2016-11-09 01:08:59 UTC
Accession NumberCHEM002878
Identification
Common NamePyrithiobac-sodium
ClassSmall Molecule
DescriptionPyrithiobac-sodium is a post-emergence herbicide for the control of broad-leaved weeds in cotton and other crops. It has a high aqueous solubility, is non-volatile and, based on its chemical properties, it is very mobile and has high potential to leach to groundwater. It is generally moderately persistent in soil systems but tends to be non-persistent in aquatic systems. It has a low mammalian toxicity but may bioaccumulate.
Contaminant Sources
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Ester
  • Ether
  • Herbicide
  • Organic Compound
  • Organochloride
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Pyrithiobac sodiumKegg
Pyrithiobac sodium saltMeSH
Sodium 2-chloro-6-(4,6-dimethoxypyrimidin-2-ylthio)benzoateMeSH
Chemical FormulaC13H10ClN2NaO4S
Average Molecular Mass348.737 g/mol
Monoisotopic Mass347.995 g/mol
CAS Registry Number123343-16-8
IUPAC Namesodium 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]benzoate
Traditional Namesodium 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]benzoate
SMILES[Na+].COC1=CC(OC)=NC(SC2=C(C([O-])=O)C(Cl)=CC=C2)=N1
InChI IdentifierInChI=1S/C13H11ClN2O4S.Na/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);/q;+1/p-1
InChI KeyCNILNQMBAHKMFS-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-pyrimidinylthiobenzoic acids. These are benzoic acids that carry a 2-thiopyrimidine at the 2-position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parent2-pyrimidinylthiobenzoic acids
Alternative Parents
Substituents
  • 2-pyrimidinylthiobenzoic acid
  • Diarylthioether
  • O-sulfanylbenzoic acid
  • O-sulfanylbenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • 2-halobenzoic acid
  • Halobenzoic acid
  • Aryl thioether
  • Thiophenol ether
  • 1-carboxy-2-haloaromatic compound
  • Benzoyl
  • Chlorobenzene
  • Halobenzene
  • Alkyl aryl ether
  • Vinylogous thioester
  • Pyrimidine
  • Aryl chloride
  • Aryl halide
  • Heteroaromatic compound
  • Vinylogous halide
  • Carboxylic acid salt
  • Azacycle
  • Organic metal halide
  • Organic alkali metal salt
  • Carboxylic acid
  • Ether
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Thioether
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic zwitterion
  • Organic sodium salt
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.044 g/LALOGPS
logP3.36ALOGPS
logP3.89ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)2.21ChemAxon
pKa (Strongest Basic)0.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area84.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity91.8 m³·mol⁻¹ChemAxon
Polarizability29.86 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, Positivesplash10-01ot-0319000000-182d70c8865e27dff8a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054w-2329000000-896139ddf5b8748957d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9400000000-bde5d067221e3893b6bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0005-0069000000-557fbbcc9780f5534335Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052g-3094000000-59897cfb95e4c80acde0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9310000000-20153c3f3010116ea1aeSpectrum
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 ID91780
Kegg Compound IDC18805
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available