| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:20:04 UTC |
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| Update Date | 2016-11-09 01:16:01 UTC |
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| Accession Number | CHEM019602 |
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| Identification |
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| Common Name | Debrisoquin sulfate |
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| Class | Small Molecule |
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| Description | |
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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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| 1,2,3,4-Tetrahydro-isoquinoline-2-carboxamidine sulfate | ChEBI | | 2(1H)-Isoquinolinecarboximidamide, 3,4-dihydro-, sulfate(2:1) | ChEBI | | Debrisoquin hemisulfate | ChEBI | | Isocaramidine sulfate | ChEBI | | Declinax | Kegg | | 1,2,3,4-Tetrahydro-isoquinoline-2-carboxamidine sulfuric acid | Generator | | 1,2,3,4-Tetrahydro-isoquinoline-2-carboxamidine sulphate | Generator | | 1,2,3,4-Tetrahydro-isoquinoline-2-carboxamidine sulphuric acid | Generator | | 2(1H)-Isoquinolinecarboximidamide, 3,4-dihydro-, sulfuric acid(2:1) | Generator | | 2(1H)-Isoquinolinecarboximidamide, 3,4-dihydro-, sulphate(2:1) | Generator | | 2(1H)-Isoquinolinecarboximidamide, 3,4-dihydro-, sulphuric acid(2:1) | Generator | | Debrisoquin hemisulfuric acid | Generator | | Debrisoquin hemisulphate | Generator | | Debrisoquin hemisulphuric acid | Generator | | Isocaramidine sulfuric acid | Generator | | Isocaramidine sulphate | Generator | | Isocaramidine sulphuric acid | Generator | | Debrisoquin sulfuric acid | Generator | | Debrisoquin sulphate | Generator | | Debrisoquin sulphuric acid | Generator | | Debrisoquine | MeSH | | Debrisoquin | MeSH | | Tendor | MeSH |
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| Chemical Formula | C20H28N6O4S |
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| Average Molecular Mass | 448.539 g/mol |
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| Monoisotopic Mass | 448.189 g/mol |
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| CAS Registry Number | 581-88-4 |
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| IUPAC Name | bis(1,2,3,4-tetrahydroisoquinoline-2-carboximidamide); sulfuric acid |
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| Traditional Name | bis(debrisoquin); sulfuric acid |
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| SMILES | OS(O)(=O)=O.NC(=N)N1CCC2=CC=CC=C2C1.NC(=N)N1CCC2=CC=CC=C2C1 |
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| InChI Identifier | InChI=1S/2C10H13N3.H2O4S/c2*11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h2*1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4) |
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| InChI Key | CAYGYVYWRIHZCQ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Tetrahydroisoquinolines |
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| Sub Class | Not Available |
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| Direct Parent | Tetrahydroisoquinolines |
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| Alternative Parents | |
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| Substituents | - Tetrahydroisoquinoline
- Sulfuric acid
- Benzenoid
- Organic sulfuric acid or derivatives
- Guanidine
- Azacycle
- Carboximidamide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Imine
- Aromatic heteropolycyclic compound
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| Molecular Framework | Not Available |
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| External Descriptors | |
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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 | splash10-0002-0000900000-5183828a811e4145a2b1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000900000-5183828a811e4145a2b1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0000900000-5183828a811e4145a2b1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000900000-1af4e5a4b6bb82e9c7e8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0000900000-1af4e5a4b6bb82e9c7e8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0000900000-1af4e5a4b6bb82e9c7e8 | 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 | DBSALT000370 |
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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 | 50973 |
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| PubChem Compound ID | 11391 |
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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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