Thifensulfuron-Methyl

Basic Info

Common NameThifensulfuron-Methyl(F06173)
2D Structure
FRCD IDF06173
CAS Number79277-27-3
PubChem CID73674
FormulaC12H13N5O6S2
IUPAC Name

methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate

InChI Key

AHTPATJNIAFOLR-UHFFFAOYSA-N

InChI

InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)

Canonical SMILES

CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC

Isomeric SMILES

CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC

Synonyms
        
            Thifensulfuron-methyl
        
            UNII-5VFH25ES6F
        
            Thifensulfuron methyl
        
            Harmony
        
            79277-27-3
        
            Thiameturon-methyl
        
            Pinnacle
        
            Refine
        
            Thifensulfuronmethyl
        
            Caswell No. 573S
Classifies
                

                  
                    Pesticide
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassThiophenes
SubclassThiophene carboxylic acids and derivatives
Intermediate Tree NodesNot available
Direct ParentThiophene carboxylic acids and derivatives
Alternative Parents
Molecular FrameworkAromatic heteromonocyclic compounds
Substituents2-methoxy-1,3,5-triazine - Alkoxy-s-triazine - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - 1,3,5-triazine - Triazine - Heteroaromatic compound - Methyl ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).

Properties

Property NameProperty Value
Molecular Weight387.385
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Complexity597
Monoisotopic Mass387.031
Exact Mass387.031
XLogP1.6
Formal Charge0
Heavy Atom Count25
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.5239
Human Intestinal AbsorptionHIA+0.8581
Caco-2 PermeabilityCaco2-0.6244
P-glycoprotein SubstrateNon-substrate0.8194
P-glycoprotein InhibitorNon-inhibitor0.8777
Non-inhibitor0.9441
Renal Organic Cation TransporterNon-inhibitor0.9204
Distribution
Subcellular localizationMitochondria0.5653
Metabolism
CYP450 2C9 SubstrateNon-substrate0.5319
CYP450 2D6 SubstrateNon-substrate0.8656
CYP450 3A4 SubstrateNon-substrate0.7268
CYP450 1A2 InhibitorNon-inhibitor0.8453
CYP450 2C9 InhibitorNon-inhibitor0.5793
CYP450 2D6 InhibitorNon-inhibitor0.9195
CYP450 2C19 InhibitorNon-inhibitor0.7348
CYP450 3A4 InhibitorNon-inhibitor0.5574
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8560
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9851
Non-inhibitor0.8880
AMES ToxicityNon AMES toxic0.7591
CarcinogensNon-carcinogens0.8114
Fish ToxicityHigh FHMT0.8277
Tetrahymena Pyriformis ToxicityHigh TPT0.6716
Honey Bee ToxicityLow HBT0.8385
BiodegradationNot ready biodegradable0.9950
Acute Oral ToxicityIII0.7895
Carcinogenicity (Three-class)Non-required0.5867
Model Value Unit
Absorption
Aqueous solubility-3.0994LogS
Caco-2 Permeability0.3476LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.9204LD50, mol/kg
Fish Toxicity1.8396pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4138pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,)0110050European Union0.01*02/01/2015
Blueberries (Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Bearberries, Bilberries/E...0154010European Union0.01*02/01/2015
Others (2)0212990European Union0.01*02/01/2015
(c) other root and tuber vegetables except sugar beets0213000European Union0.01*02/01/2015
Horseradishes (Dandelion roots, Gentiana roots, East Indian galangal/aromatic ginger/sand galangal, Fingerroot, Galangal roots, Galangal roots, Galangal roots, Galangal roots, Ginger roots, Greater...0213040European Union0.01*02/01/2015
(d) kohlrabies0244000European Union0.01*02/01/2015
Lettuces (Crisp lettuces/iceberg lettuces, Cutting lettuces, Head lettuces/cabbage lettuces, Romaines/cos lettuces/lollo bionda/lollo rosso,)0251020European Union0.01*02/01/2015
Cresses and other sprouts and shoots (Alfalfa/lucerne sprouts, Chinese chives/oriental garlic/garlic chives sprouts, Broccoli sprouts, Daikon/Japanese radish sprouts, Ginger shoots, Mung bean sprou...0251040European Union0.01*02/01/2015
Peas (without pods) (Asparagus peas, Chickling vetches, Chickpeas/Bengal gram, Garden peas/green peas/mangetout/snow peas/split peas/sugar peas, Moringa/drumstick tree pods, Pigeon peas,)0260040European Union0.01*02/01/2015
Cultivated fungi (Common mushrooms/button mushrooms/champignons mushrooms, Corn smuts/ Mexican truffles, Enokitake/winter mushrooms, Fusarium venenatum, Horse mushrooms, Jew's ears/hirneola, Nameko...0280010European Union0.01*02/01/2015
VegetablesGermany0.05mg/kg
FRUITS, FRESH or FROZEN; TREE NUTS0100000European Union0.01*02/01/2015
Citrus fruits0110000European Union0.01*02/01/2015
Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,)0110010European Union0.01*02/01/2015
Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,)0110020European Union0.01*02/01/2015
Lemons (Buddha's hands/Buddha's fingers, Citrons,)0110030European Union0.01*02/01/2015
Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,)0110040European Union0.01*02/01/2015
Others (2)0110990European Union0.01*02/01/2015
Tree nuts0120000European Union0.01*02/01/2015
Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,)0120010European Union0.01*02/01/2015

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