Bensultap (CED0028927)

Record Information

Version

1.0

Creation Date

2016-06-03 11:24:40 UTC

Update Date

2026-08-19 20:57:47 UTC

Accession Number

CHEM043894

Identification

Common Name

Bensultap

Class

Small Molecule

Description

Bensultap is an organic compound with the chemical formula C17H21NO4S4 and an average molecular weight of 431.60 g/mol. Bensultap belongs to the benzenesulfonyl compounds, a subclass of benzene and substituted derivatives within the organic compounds. The compound is associated with 54 recorded sources across several diverse categories. Within electrical and electronic equipment, it is found in antennas, amplifiers, coils, auxiliary devices, adjustable resistors, and 22 other items. In the context of building and construction, it is released from roofs, floors, ceilings, fencing, ladders, and four additional sources. Household items associated with the compound include coins, badges, rosaries, credit card holders, and key rings. Additionally, it is found in household cleaning and consumer products such as soap dispensers, ash trays, pipe accessories, non electric simulated smoking devices, and two other products. Bensultap is also linked to food, food processing and cookware, specifically in the processing of meats, the processing of fish, and the preparation of wine or sparkling wine and malt.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Nereistoxin dibenzenesulfonate	ChEBI
S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulfothioate	ChEBI
S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulfonate)	ChEBI
S,S'-2-dimethylaminotrimethylene di(benzenethiosulfonate)	ChEBI
S,S'-2-dimethylaminotrimethylene di(benzenethiosulphonate)	ChEBI
Thiobenzenesulfonic acid S,s'-(2-(dimethylamino)trimethylene) ester	ChEBI
Nereistoxin dibenzenesulfonic acid	Generator
Nereistoxin dibenzenesulphonate	Generator
Nereistoxin dibenzenesulphonic acid	Generator
S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulfothioic acid	Generator
S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulphothioate	Generator
S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulphothioic acid	Generator
S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulfonic acid)	Generator
S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulphonate)	Generator
S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulphonic acid)	Generator
S,S'-2-dimethylaminotrimethylene di(benzenethiosulfonic acid)	Generator
S,S'-2-dimethylaminotrimethylene di(benzenethiosulphonic acid)	Generator
Thiobenzenesulfonate S,s'-(2-(dimethylamino)trimethylene) ester	Generator
Thiobenzenesulphonate S,s'-(2-(dimethylamino)trimethylene) ester	Generator
Thiobenzenesulphonic acid S,s'-(2-(dimethylamino)trimethylene) ester	Generator
Bancol	HMDB

Chemical Formula

C₁₇H₂₁NO₄S₄

Average Molecular Mass

431.600 g/mol

Monoisotopic Mass

431.035 g/mol

CAS Registry Number

17606-31-4

IUPAC Name

{1,3-bis[(benzenesulfonyl)sulfanyl]propan-2-yl}dimethylamine

Traditional Name

ruban

SMILES

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

InChI Identifier

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

InChI Key

YFXPPSKYMBTNAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

Benzenesulfonyl 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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

nereistoxin analogue insecticide (CHEBI:39188 )
Nereistoxin insecticides (C18563 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	2.24	ALOGPS
logP	3.5	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	7.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	111.26 m³·mol⁻¹	ChemAxon
Polarizability	44.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0006-8961000000-0ae66c219e09dbd2ca65	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001l-1521900000-4ec47c0976958d94b5e8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0940100000-8d78ed67d0b0ffa79433	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-9000000000-9d4feb9a79957090c0fa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0200900000-a0b4cd244afba79b8658	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000x-1950400000-d45f3430d1de8c9277e9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-479c7d1b5080a4f3962c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0240900000-ae6068a6f9c3ee76a0f8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-015c-1910200000-f38ea2acd948a63724d3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0v00-1900000000-04eb906e2c3feaa9bafa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0010900000-d9d53a6465805d982467	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-1900000000-b6a7d4bddef7dc19073b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-3900000000-6bae748b350d61ab9ec9	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1014.0	Log mg/kg	[570:1800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
495	Ceilings	Building & Construction	Not Available
496	Fencing	Building & Construction	Not Available
497	Floors	Building & Construction	Not Available
498	Ladders	Building & Construction	Not Available
499	Roofs	Building & Construction	Not Available
500	Stairs And Ramps	Building & Construction	Not Available
501	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
502	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
509	Colour Television Systems	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
512	Contacts	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
526	Loudspeakers	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
532	Selectors	Electrical & Electronic Equipment	Not Available
533	Sparking Plugs	Electrical & Electronic Equipment	Not Available
535	Superconducting Magnets And Superconducting Coils	Electrical & Electronic Equipment	Not Available
536	Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
540	X Ray Tubes	Electrical & Electronic Equipment	Not Available
547	Preparation Of Malt	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
551	Processing Fish	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
554	Ash Trays	Household cleaning & consumer products	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
564	Soap Dispensers	Household cleaning & consumer products	Not Available
566	Tobacco Pipes	Household cleaning & consumer products	Not Available
567	Tobacco Product Cases	Household cleaning & consumer products	Not Available
570	Badges	Household items	Not Available
571	Coins	Household items	Not Available
572	Credit Card Holders	Household items	Not Available
573	Key Rings	Household items	Not Available
575	Rosaries	Household items	Not Available
576	Watch Cases	Household items	Not Available
577	Watch Chains	Household items	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
588	Inflatable Life Saving Equipment	Marine, shipping & aquaculture	Not Available
589	Life Buoys	Marine, shipping & aquaculture	Not Available
591	Lifeboats	Marine, shipping & aquaculture	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
593	Nautical Instruments	Marine, shipping & aquaculture	Not Available
594	Ship Hulls	Marine, shipping & aquaculture	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
601	Lawn Mowers	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
620	Card Games	Recreation & sports surfaces	Not Available
622	Game Accessories	Recreation & sports surfaces	Not Available
624	Merry Go Rounds	Recreation & sports surfaces	Not Available
625	Racing Sports	Recreation & sports surfaces	Not Available
630	Toys	Recreation & sports surfaces	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
644	Hook Or Eye Fasteners	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
651	Purses Money Bags Wallets	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
656	Snap Fasteners	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available
661	Umbrellas	Textiles, leather & furnishings	Not Available
663	Sanitary Equipment	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Leucine--tRNA ligase	Q2FXH2	Staphylococcus aureus (strain NCTC 8325)	Predicted (SEA)	8.32987
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	503.918
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	413.613
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	469.742
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	516.296
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	1043.96
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	479.785
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	1352.55
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	803.871
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	1206.74
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	245.225
Click to view 3D structure	Organic anion transporter 3	O88909	Mus musculus	Predicted (SEA)	19.0731
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	1494.71
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	345.106
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	961.204
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	523.925
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	612.985
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	660.084
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	901.494
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	822.01
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	468.652
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	656.035
Click to view 3D structure	Macrophage metalloelastase	P39900	Humans	Predicted (SEA)	512.715
Click to view 3D structure	Matrix metalloproteinase-14	P50281	Humans	Predicted (SEA)	664.91
Click to view 3D structure	Matrilysin	P09237	Humans	Predicted (SEA)	534.357