Basic Info

Common NamePyrithiobac-Sodium(F05133)
2D Structure
Description

Pyrithiobac-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.

FRCD IDF05133
CAS Number123343-16-8
PubChem CID23682187
FormulaC13H10ClN2NaO4S
IUPAC Name

sodium;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate

InChI Key

CNILNQMBAHKMFS-UHFFFAOYSA-M

InChI

InChI=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

Canonical SMILES

COC1=CC(=NC(=N1)SC2=C(C(=CC=C2)Cl)C(=O)[O-])OC.[Na+]

Isomeric SMILES

COC1=CC(=NC(=N1)SC2=C(C(=CC=C2)Cl)C(=O)[O-])OC.[Na+]

Synonyms
        
            Pyrithiobac-sodium
        
            Pyrithiobac sodium
        
            123343-16-8
        
            Staple
        
            Staple 85SP
        
            Pyrithiobac-sodium [ISO]
        
            UNII-5M13LUJ9WY
        
            KIH 2031
        
            DPX-PE 350
        
            5M13LUJ9WY
        
Classifies
                

                  
                    Pesticide
                  

                
        
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassBenzoic acids and derivatives
Intermediate Tree NodesBenzoic acids
Direct Parent2-pyrimidinylthiobenzoic acids
Alternative Parents
Molecular FrameworkAromatic heteromonocyclic compounds
Substituents2-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
DescriptionThis compound 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.

Properties

Property NameProperty Value
Molecular Weight348.733
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Complexity357
Monoisotopic Mass347.995
Exact Mass347.995
Formal Charge0
Heavy Atom Count22
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count2

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
Other Poultry,EggsJapan0.02ppm
Chicken,EggsJapan0.02ppm
Other Poultry Animals,Edible OffalJapan0.02ppm
Chicken,Edible OffalJapan0.02ppm
Other Poultry Animals,KidneyJapan0.02ppm
Chicken,KidneyJapan0.02ppm
Other Poultry Animals,LiverJapan0.02ppm
Chicken,LiverJapan0.02ppm
Other Poultry Animals,FatJapan0.02ppm
Chicken,FatJapan0.02ppm
Other Poultry Animals,MuscleJapan0.02ppm
Chicken,MuscleJapan0.02ppm
MilkJapan0.02ppm
Other Terrestrial Mammals,Edible OffalJapan0.02ppm
Pig,Edible OffalJapan0.02ppm
Cattle,Edible OffalJapan0.02ppm
Other Terrestrial Mammals,KidneyJapan0.02ppm
Pig,KidneyJapan0.02ppm
Cattle,KidneyJapan0.02ppm
Other Terrestrial Mammals,LiverJapan0.02ppm