Amisulbrom

Basic Info

Common NameAmisulbrom(F06248)
2D Structure
FRCD IDF06248
CAS Number348635-87-0
PubChem CID10238657
FormulaC13H13BrFN5O4S2
IUPAC Name

3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide

InChI Key

BREATYVWRHIPIY-UHFFFAOYSA-N

InChI

InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3

Canonical SMILES

CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br

Isomeric SMILES

CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br

Synonyms
        
            3-((3-Bromo-6-fluoro-2-methyl-1H-indol-1-yl)sulfonyl)-N,N-dimethyl-1H-1,2,4-triazole-1-sulfonamide
        
            Amisulbrom
        
            348635-87-0
        
            UNII-RM460IQC3A
        
            RM460IQC3A
        
            3-[(3-bromo-6-fluoro-2-methyl-1H-indol-1-yl)sulfonyl]-N,N-dimethyl-1H-1,2,4-triazole-1-sulfonamide
        
            3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1H-1,2,4-triazole-1-sulfonamide
        
            Amisulbrom [ISO]
        
            Amibromdole
        
            HSDB 8031
Classifies
                

                  
                    Pesticide
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassIndoles and derivatives
SubclassIndoles
Intermediate Tree NodesNot available
Direct ParentIndoles
Alternative Parents
Molecular FrameworkAromatic heteropolycyclic compounds
SubstituentsIndole - Aryl bromide - Aryl fluoride - Aryl halide - Benzenoid - Substituted pyrrole - Azole - Heteroaromatic compound - Pyrrole - 1,2,4-triazole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Organosulfur compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Properties

Property NameProperty Value
Molecular Weight466.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Complexity741
Monoisotopic Mass464.958
Exact Mass464.958
XLogP2.4
Formal Charge0
Heavy Atom Count26
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+0.5839
Human Intestinal AbsorptionHIA+0.9973
Caco-2 PermeabilityCaco2-0.5425
P-glycoprotein SubstrateNon-substrate0.7439
P-glycoprotein InhibitorNon-inhibitor0.6573
Non-inhibitor0.9035
Renal Organic Cation TransporterNon-inhibitor0.8883
Distribution
Subcellular localizationMitochondria0.4194
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7325
CYP450 2D6 SubstrateNon-substrate0.7808
CYP450 3A4 SubstrateNon-substrate0.5425
CYP450 1A2 InhibitorNon-inhibitor0.7497
CYP450 2C9 InhibitorNon-inhibitor0.5711
CYP450 2D6 InhibitorNon-inhibitor0.9121
CYP450 2C19 InhibitorNon-inhibitor0.5000
CYP450 3A4 InhibitorNon-inhibitor0.9513
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6263
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9165
Non-inhibitor0.7913
AMES ToxicityNon AMES toxic0.6130
CarcinogensNon-carcinogens0.7237
Fish ToxicityHigh FHMT0.9835
Tetrahymena Pyriformis ToxicityHigh TPT0.8316
Honey Bee ToxicityLow HBT0.7310
BiodegradationNot ready biodegradable0.9669
Acute Oral ToxicityIII0.4530
Carcinogenicity (Three-class)Non-required0.6162
Model Value Unit
Absorption
Aqueous solubility-3.5704LogS
Caco-2 Permeability0.8531LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity3.1036LD50, mol/kg
Fish Toxicity1.4267pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6322pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
Citrus fruits0110000European Union0.01*25/06/2015
Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,)0110010European Union0.01*25/06/2015
Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,)0110020European Union0.01*25/06/2015
Lemons (Buddha's hands/Buddha's fingers, Citrons,)0110030European Union0.01*25/06/2015
Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,)0110040European Union0.01*25/06/2015
Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,)0110050European Union0.01*25/06/2015
Others (2)0110990European Union0.01*25/06/2015
Tree nuts0120000European Union0.01*25/06/2015
Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,)0120010European Union0.01*25/06/2015
Brazil nuts0120020European Union0.01*25/06/2015
Cashew nuts0120030European Union0.01*25/06/2015
Chestnuts0120040European Union0.01*25/06/2015
Coconuts (Areca nuts/betel nuts,)0120050European Union0.01*25/06/2015
Hazelnuts/cobnuts (Acorns, Filberts,)0120060European Union0.01*25/06/2015
Macadamias0120070European Union0.01*25/06/2015
Pecans (Hickory nuts,)0120080European Union0.01*25/06/2015
Pistachios0120100European Union0.01*25/06/2015
Walnuts0120110European Union0.01*25/06/2015
Others (2)0120990European Union0.01*25/06/2015
Pome fruits0130000European Union0.01*25/06/2015