3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid (CED0315762)

Record Information

Version

1.0

Creation Date

2026-09-01 16:37:43 UTC

Update Date

2026-09-01 16:37:43 UTC

SynCED ID

CED0315762

Secondary Accession Numbers

CHEM361709

Identification

Common Name

3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid

Class

Small Molecule

Description

3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid is a chemical compound with the formula C9H20NO3S+. It has an average molecular weight of 222.33 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₂₀NO₃S+

Average Molecular Mass

Not Available

Monoisotopic Mass

222.116 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C[N+]1(CCCCC1)CCCS(=O)(=O)O

InChI Identifier

InChI=1S/C9H19NO3S/c1-10(6-3-2-4-7-10)8-5-9-14(11,12)13/h2-9H2,1H3/p+1

InChI Key

DQNQWAVIDNVATL-UHFFFAOYSA-O

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
3049.0 Log mg/kg [1700:5400]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Forkhead box protein M1	Q08050	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.296 Low confidence Statistical Significance 0.0054 Supporting Reference Compounds 2 E-value 42.4278
Click to view 3D structure	Low molecular weight phosphotyrosine protein phosphatase	Q9D358	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.196 Low confidence Statistical Significance 0.0244 Supporting Reference Compounds 2 E-value 189.641
Click to view 3D structure	Low molecular weight phosphotyrosine protein phosphatase	P41498	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.196 Low confidence Statistical Significance 0.0244 Supporting Reference Compounds 2 E-value 189.641
Click to view 3D structure	Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	Q9GZU7	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.244 Low confidence Statistical Significance 0.6706 Supporting Reference Compounds 128 E-value 5220.33
Click to view 3D structure	Sodium- and chloride-dependent taurine transporter	P31641	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.3 Statistical Significance 0.0041 Supporting Reference Compounds 2 E-value 32.1517
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.194 Low confidence Statistical Significance 0.7394 Supporting Reference Compounds 102 E-value 5756.33
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.179 Low confidence Statistical Significance 0.8362 Supporting Reference Compounds 242 E-value 6509.52
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.204 Low confidence Statistical Significance 0.9597 Supporting Reference Compounds 310 E-value 7471.42
Click to view 3D structure	Glyceraldehyde-3-phosphate dehydrogenase	P46406	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.159 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 10.1204
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.204 Low confidence Statistical Significance 0.9757 Supporting Reference Compounds 373 E-value 7595.44
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.179 Low confidence Statistical Significance 0.9247 Supporting Reference Compounds 407 E-value 7198.41
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.174 Low confidence Statistical Significance 0.9875 Supporting Reference Compounds 955 E-value 7687.61
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.204 Low confidence Statistical Significance 0.9766 Supporting Reference Compounds 385 E-value 7602.75
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.204 Low confidence Statistical Significance 0.9633 Supporting Reference Compounds 297 E-value 7499.06
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.174 Low confidence Statistical Significance 0.9943 Supporting Reference Compounds 1498 E-value 7740.47
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.167 Low confidence Statistical Significance 0.8126 Supporting Reference Compounds 172 E-value 6326.42
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.156 Applicability Domain 0.204 Low confidence Statistical Significance 0.9625 Supporting Reference Compounds 266 E-value 7492.68
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.156 Applicability Domain 0.174 Low confidence Statistical Significance 0.979 Supporting Reference Compounds 565 E-value 7621.75
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.156 Applicability Domain 0.174 Low confidence Statistical Significance 0.9885 Supporting Reference Compounds 823 E-value 7695.63
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.156 Applicability Domain 0.174 Low confidence Statistical Significance 0.9858 Supporting Reference Compounds 953 E-value 7674.22
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.174 Low confidence Statistical Significance 0.9892 Supporting Reference Compounds 1103 E-value 7700.85
Click to view 3D structure	High affinity choline transporter 1	Q8BGY9	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.158 Low confidence Statistical Significance 3.30e-04 Supporting Reference Compounds 2 E-value 2.56902
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.167 Low confidence Statistical Significance 0.9259 Supporting Reference Compounds 332 E-value 7207.9
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.194 Low confidence Statistical Significance 0.7802 Supporting Reference Compounds 83 E-value 6073.8
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.179 Low confidence Statistical Significance 0.9668 Supporting Reference Compounds 472 E-value 7526.46