| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:04:04 UTC |
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| Update Date | 2016-11-09 01:15:59 UTC |
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| Accession Number | CHEM019385 |
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| Identification |
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| Common Name | Thiocyclam oxalate |
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| Class | Small Molecule |
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| 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. |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 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 |
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| Chemical Formula | C7H13NO4S3 |
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| Average Molecular Mass | 271.360 g/mol |
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| Monoisotopic Mass | 271.001 g/mol |
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| CAS Registry Number | 31895-22-4 |
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| IUPAC Name | N,N-dimethyl-1,2,3-trithian-5-amine; oxalic acid |
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| Traditional Name | oxalic acid; thiocyclam |
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| SMILES | OC(=O)C(O)=O.CN(C)C1CSSSC1 |
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| 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) |
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| InChI Key | ICTQUFQQEYSGGJ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Trithianes |
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| Sub Class | Not Available |
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| Direct Parent | Trithianes |
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| Alternative Parents | |
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| 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
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| Molecular Framework | Not Available |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| 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 |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | 133553 |
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| PubChem Compound ID | 35969 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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