Bensultap

Basic Info

Common NameBensultap(F06196)
2D Structure
FRCD IDF06196
CAS Number17606-31-4
PubChem CID87176
FormulaC17H21NO4S4
IUPAC Name

1,3-bis(benzenesulfonylsulfanyl)-N,N-dimethylpropan-2-amine

InChI Key

YFXPPSKYMBTNAV-UHFFFAOYSA-N

InChI

InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3

Canonical SMILES

CN(C)C(CSS(=O)(=O)C1=CC=CC=C1)CSS(=O)(=O)C2=CC=CC=C2

Isomeric SMILES

CN(C)C(CSS(=O)(=O)C1=CC=CC=C1)CSS(=O)(=O)C2=CC=CC=C2

Synonyms
        
            Victenon
        
            Nereistoxin dibenzenesulfonate
        
            ZZ-Doricida
        
            Bensultap [BSI:ISO]
        
            Bensultap
        
            17606-31-4
        
            Bancol
        
            Ruban
        
            ZZ-Doricida Insecticide
        
            UNII-145Q2E77PJ
Classifies
                

                  
                    Pesticide
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassBenzenesulfonyl compounds
Intermediate Tree NodesNot available
Direct ParentBenzenesulfonyl compounds
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsBenzenesulfonyl group - Sulfonyl - Tertiary aliphatic amine - Tertiary amine - Sulfenyl compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Properties

Property NameProperty Value
Molecular Weight431.598
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Complexity558
Monoisotopic Mass431.035
Exact Mass431.035
XLogP3.4
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+0.9122
Human Intestinal AbsorptionHIA+0.9522
Caco-2 PermeabilityCaco2-0.5556
P-glycoprotein SubstrateNon-substrate0.6080
P-glycoprotein InhibitorNon-inhibitor0.7159
Non-inhibitor0.9677
Renal Organic Cation TransporterNon-inhibitor0.5822
Distribution
Subcellular localizationLysosome0.4652
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6474
CYP450 2D6 SubstrateNon-substrate0.7843
CYP450 3A4 SubstrateNon-substrate0.5242
CYP450 1A2 InhibitorNon-inhibitor0.6648
CYP450 2C9 InhibitorInhibitor0.5594
CYP450 2D6 InhibitorNon-inhibitor0.8655
CYP450 2C19 InhibitorInhibitor0.6667
CYP450 3A4 InhibitorNon-inhibitor0.6736
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5242
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9190
Non-inhibitor0.7832
AMES ToxicityNon AMES toxic0.7088
CarcinogensCarcinogens 0.5858
Fish ToxicityHigh FHMT0.9257
Tetrahymena Pyriformis ToxicityLow TPT0.5614
Honey Bee ToxicityHigh HBT0.6032
BiodegradationNot ready biodegradable0.9049
Acute Oral ToxicityIII0.7719
Carcinogenicity (Three-class)Non-required0.6425
Model Value Unit
Absorption
Aqueous solubility-3.6589LogS
Caco-2 Permeability0.8510LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.5607LD50, mol/kg
Fish Toxicity1.4058pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0097pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
Welsh OnionKorea0.5ppm
RiceKorea0.05ppm