Oxycarboxin

Basic Info

Common NameOxycarboxin(F06067)
2D Structure
FRCD IDF06067
CAS Number5259-88-1
PubChem CID21330
FormulaC12H13NO4S
IUPAC Name

6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

InChI Key

AMEKQAFGQBKLKX-UHFFFAOYSA-N

InChI

InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

Canonical SMILES

CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2

Isomeric SMILES

CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2

Synonyms
        
            Plantvax
        
            OXYCARBOXIN
        
            Oxycarboxine
        
            Dcmod
        
            Oxicarboxin
        
            Vitavax sulfone
        
            Carboxin sulfone
        
            Plant wax
        
            5259-88-1
        
            F 461 (Pesticide)
Classifies
                

                  
                    Pesticide
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassAnilides
Intermediate Tree NodesNot available
Direct ParentAnilides
Alternative Parents
Molecular FrameworkAromatic heteromonocyclic compounds
SubstituentsAnilide - N-arylamide - 1,4-oxathiin - Sulfone - Vinylogous ester - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Properties

Property NameProperty Value
Molecular Weight267.299
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Complexity455
Monoisotopic Mass267.057
Exact Mass267.057
XLogP0.7
Formal Charge0
Heavy Atom Count18
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+0.8222
Human Intestinal AbsorptionHIA+0.7968
Caco-2 PermeabilityCaco2-0.5704
P-glycoprotein SubstrateNon-substrate0.6372
P-glycoprotein InhibitorNon-inhibitor0.5411
Non-inhibitor0.9808
Renal Organic Cation TransporterNon-inhibitor0.8037
Distribution
Subcellular localizationMitochondria0.5696
Metabolism
CYP450 2C9 SubstrateNon-substrate0.5284
CYP450 2D6 SubstrateNon-substrate0.8181
CYP450 3A4 SubstrateSubstrate0.5615
CYP450 1A2 InhibitorNon-inhibitor0.7195
CYP450 2C9 InhibitorNon-inhibitor0.5120
CYP450 2D6 InhibitorNon-inhibitor0.8703
CYP450 2C19 InhibitorNon-inhibitor0.5485
CYP450 3A4 InhibitorNon-inhibitor0.7513
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5805
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9557
Non-inhibitor0.8106
AMES ToxicityNon AMES toxic0.5902
CarcinogensNon-carcinogens0.7930
Fish ToxicityHigh FHMT0.6806
Tetrahymena Pyriformis ToxicityHigh TPT0.8964
Honey Bee ToxicityLow HBT0.7443
BiodegradationReady biodegradable0.7134
Acute Oral ToxicityIII0.7715
Carcinogenicity (Three-class)Non-required0.5376
Model Value Unit
Absorption
Aqueous solubility-2.4925LogS
Caco-2 Permeability0.9940LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.1573LD50, mol/kg
Fish Toxicity1.4711pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3698pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
BlueberryJapan10ppm
Citrus fruits0110000European Union0.01*26/04/2013
Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,)0110010European Union0.01*26/04/2013
Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,)0110020European Union0.01*26/04/2013
Lemons (Buddha's hands/Buddha's fingers, Citrons,)0110030European Union0.01*26/04/2013
Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,)0110040European Union0.01*26/04/2013
Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,)0110050European Union0.01*26/04/2013
Others (2)0110990European Union0.01*26/04/2013
Tree nuts0120000European Union0.02*26/04/2013
Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,)0120010European Union0.02*26/04/2013
Brazil nuts0120020European Union0.02*26/04/2013
Cashew nuts0120030European Union0.02*26/04/2013
Chestnuts0120040European Union0.02*26/04/2013
Coconuts (Areca nuts/betel nuts,)0120050European Union0.02*26/04/2013
Hazelnuts/cobnuts (Acorns, Filberts,)0120060European Union0.02*26/04/2013
Macadamias0120070European Union0.02*26/04/2013
Pecans (Hickory nuts,)0120080European Union0.02*26/04/2013
Pine nut kernels (Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels ...0120090European Union0.02*26/04/2013
Pistachios0120100European Union0.02*26/04/2013
Walnuts0120110European Union0.02*26/04/2013