| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:20:53 UTC |
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| Update Date | 2016-11-09 01:16:02 UTC |
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| Accession Number | CHEM019627 |
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| Identification |
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| Common Name | Hydroxychloroquine 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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| Plaquenil | Kegg | | HYDROXYCHLOROQUINE sulfuric acid | Generator | | HYDROXYCHLOROQUINE sulphate | Generator | | HYDROXYCHLOROQUINE sulphuric acid | Generator | | Hydroxychlorochin | MeSH | | Hydroxychloroquine | MeSH | | Oxychlorochin | MeSH | | Oxychloroquine | MeSH | | Hydroxychloroquine sulfate (1:1) salt | MeSH | | 2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol | | | sulfate | | | sulphate | | | sulphuric acid | | | 2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol; sulfate | Generator | | 2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol; sulphate | Generator | | 2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol; sulphuric acid | Generator |
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| Chemical Formula | C18H28ClN3O5S |
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| Average Molecular Mass | 433.950 g/mol |
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| Monoisotopic Mass | 433.144 g/mol |
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| CAS Registry Number | 747-36-4 |
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| IUPAC Name | 2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol; sulfuric acid |
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| Traditional Name | hydroxychloroquine; sulfuric acid |
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| SMILES | OS(O)(=O)=O.CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1 |
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| InChI Identifier | InChI=1S/C18H26ClN3O.H2O4S/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18;1-5(2,3)4/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21);(H2,1,2,3,4) |
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| InChI Key | JCBIVZZPXRZKTI-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Quinolines and derivatives |
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| Sub Class | Aminoquinolines and derivatives |
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| Direct Parent | 4-aminoquinolines |
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| Alternative Parents | |
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| Substituents | - 4-aminoquinoline
- Haloquinoline
- Chloroquinoline
- Aminopyridine
- Sulfuric acid
- Secondary aliphatic/aromatic amine
- Aryl chloride
- Aryl halide
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Organic sulfuric acid or derivatives
- Tertiary aliphatic amine
- Tertiary amine
- 1,2-aminoalcohol
- Azacycle
- Secondary amine
- Alkanolamine
- Organonitrogen compound
- Organochloride
- Organopnictogen compound
- Organic oxygen compound
- Organohalogen compound
- Alcohol
- Amine
- Organic nitrogen compound
- Organic oxide
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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 | splash10-001i-0000900000-26ef01fcb48c62449db3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0000900000-26ef01fcb48c62449db3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0000900000-26ef01fcb48c62449db3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000900000-98aeec54f57e006d3e4e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0000900000-98aeec54f57e006d3e4e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0000900000-98aeec54f57e006d3e4e | 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 | DBSALT000096 |
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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 | 12947 |
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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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