| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:03:18 UTC |
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| Update Date | 2016-11-09 01:15:58 UTC |
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| Accession Number | CHEM019365 |
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| Identification |
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| Common Name | Guanethidine sulfate |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| N-[2-(Azocan-1-yl)ethyl]guanidine; bis(sulfate) | Generator | | N-[2-(Azocan-1-yl)ethyl]guanidine; bis(sulphate) | Generator | | N-[2-(Azocan-1-yl)ethyl]guanidine; bis(sulphuric acid) | Generator | | Guanethidine sulfate (2:1) | MeSH | | Guanethidine sulfate (2:1), 14C-labeled | MeSH | | Guanethidine sulfate (1:1) | MeSH | | Guanethidine sulfate (1:2) | MeSH | | Sulfate, guanethidine | MeSH | | Guanethidine monosulfate | MeSH | | Ismelin | MeSH | | Isobarin | MeSH | | Octadine | MeSH | | Guanethidine sulfate | MeSH | | Oktadin | MeSH | | Guanethidine | MeSH | | Monosulfate, guanethidine | MeSH | | ((2-hexahydro-1(2H)-Azocinyl)ethyl)guanidine | MeSH | | Guanethidine sulfuric acid | Generator | | Guanethidine sulphate | Generator | | Guanethidine sulphuric acid | Generator |
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| Chemical Formula | C10H26N4O8S2 |
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| Average Molecular Mass | 394.460 g/mol |
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| Monoisotopic Mass | 394.119 g/mol |
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| CAS Registry Number | 60-02-6 |
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| IUPAC Name | N-[2-(azocan-1-yl)ethyl]guanidine; bis(sulfuric acid) |
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| Traditional Name | guanethidine; bis(sulfuric acid) |
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| SMILES | OS(O)(=O)=O.OS(O)(=O)=O.NC(=N)NCCN1CCCCCCC1 |
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| InChI Identifier | InChI=1S/C10H22N4.2H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;2*1-5(2,3)4/h1-9H2,(H4,11,12,13);2*(H2,1,2,3,4) |
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| InChI Key | SBENMBSICFIYDM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as organic sulfuric acids. These are organic compounds containing the sulfuric acid functional group, with the generic structure HOS(=O)(=O)OH. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Organic sulfuric acids and derivatives |
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| Sub Class | Organic sulfuric acids |
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| Direct Parent | Organic sulfuric acids |
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| Alternative Parents | |
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| Substituents | - Sulfuric acid
- Guanidine
- Tertiary amine
- Tertiary aliphatic amine
- Carboximidamide
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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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 | splash10-0002-0009000000-49c767922292142e30dd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0009000000-49c767922292142e30dd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0009000000-49c767922292142e30dd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0009000000-22f8c4d42c3b3a2409ac | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0009000000-22f8c4d42c3b3a2409ac | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-0009000000-22f8c4d42c3b3a2409ac | 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 | Not Available |
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| PubChem Compound ID | 60196261 |
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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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