ContaminantDB: Thiocyclam oxalate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 06:04:04 UTC

Update Date

2026-04-04 23:59:05 UTC

Accession Number

CHEM019385

Identification

Common Name

Thiocyclam oxalate

Class

Small Molecule

Description

An oxalate salt resulting from the formal reaction of equimolar amounts of thiocyclam and oxalic acid. A nicotinic acetylcholine receptor agonist, it was used as a broad-spectrum insecticide. It is not approved for use within the European Union.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Dimethylamino-1,2,3-trithiane hydrogen oxalate	ChEBI
Evisect	ChEBI
Evisekt	ChEBI
N,N-Dimethyl-1,2,3-trithian-5-amine ethanedioate (1:1)	ChEBI
N,N-Dimethyl-1,2,3-trithian-5-amine hydrogenoxalate	ChEBI
N,N-Dimethyl-1,2,3-trithian-5-ylamine oxalate (1:1)	ChEBI
N,N-Dimethyl-1,2,3-trithian-5-ylammonium hydrogen oxalate	ChEBI
Oxalic acid--N,N-dimethyl-1,2,3-trithian-5-amine (1/1)	ChEBI
Thiocyclam hydrogen oxalate	ChEBI
5-Dimethylamino-1,2,3-trithiane hydrogen oxalic acid	Generator
N,N-Dimethyl-1,2,3-trithian-5-amine ethanedioic acid (1:1)	Generator
N,N-Dimethyl-1,2,3-trithian-5-amine hydrogenoxalic acid	Generator
N,N-Dimethyl-1,2,3-trithian-5-ylamine oxalic acid (1:1)	Generator
N,N-Dimethyl-1,2,3-trithian-5-ylammonium hydrogen oxalic acid	Generator
Oxalate--N,N-dimethyl-1,2,3-trithian-5-amine (1/1)	Generator
Thiocyclam hydrogen oxalic acid	Generator
Thiocyclam oxalic acid	Generator
Evisect hydrochloride	MeSH
Evisect, oxalate(1:1) salt	MeSH

Chemical Formula

C₇H₁₃NO₄S₃

Average Molecular Mass

271.360 g/mol

Monoisotopic Mass

271.001 g/mol

CAS Registry Number

31895-22-4

IUPAC Name

N,N-dimethyl-1,2,3-trithian-5-amine; oxalic acid

Traditional Name

oxalic acid; thiocyclam

SMILES

OC(=O)C(O)=O.CN(C)C1CSSSC1

InChI Identifier

InChI=1S/C5H11NS3.C2H2O4/c1-6(2)5-3-7-9-8-4-5;3-1(4)2(5)6/h5H,3-4H2,1-2H3;(H,3,4)(H,5,6)

InChI Key

ICTQUFQQEYSGGJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Trithianes

Sub Class

Not Available

Direct Parent

Trithianes

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Trithiane
Organic trisulfide
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Carboxylic acid
Amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	4.73 g/L	ALOGPS
logP	1.34	ALOGPS
logP	1.34	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.79 m³·mol⁻¹	ChemAxon
Polarizability	18.58 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-71ad69ee50f60b7b2e8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0090000000-71ad69ee50f60b7b2e8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0090000000-71ad69ee50f60b7b2e8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-993c49d6589983e003e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-993c49d6589983e003e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0090000000-993c49d6589983e003e0	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

133553

PubChem Compound ID

35969

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Thiocyclam oxalate (CHEM019385)

Structure for CHEM019385: Thiocyclam oxalate