| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 04:50:51 UTC |
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| Update Date | 2016-11-09 01:15:43 UTC |
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| Accession Number | CHEM018020 |
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| Identification |
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| Common Name | Chloroquine bis(phosphate) |
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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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| Aralen | Kegg | | 7-Chloro-N-[5-(diethylamino)pentan-2-yl]quinolin-4-amine; bis(phosphate) | Generator | | 4-N-(7-Chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;phosphate | Generator | | Chloroquine diphosphate, (+)-isomer | MeSH | | Chloroquine diphosphate, (+-)-isomer | MeSH | | Resochin | MeSH | | Chingamin phosphate | MeSH | | Chloroquine phosphate | MeSH | | Delagil | MeSH | | Khingamin phosphate | MeSH | | Chloroquine bis(dihydrogenphosphate) dihydrate | MeSH | | Chloroquine diphosphate, (-)-isomer | MeSH | | Arechin | MeSH | | Chloroquine diphosphate | MeSH | | Unspecified phosphate OF chloroquine diphosphate | MeSH | | 7-Chloro-N-[5-(diethylamino)pentan-2-yl]quinolin-4-amine | | | bis(phosphate) | |
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| Chemical Formula | C18H32ClN3O8P2 |
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| Average Molecular Mass | 515.860 g/mol |
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| Monoisotopic Mass | 515.135 g/mol |
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| CAS Registry Number | 50-63-5 |
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| IUPAC Name | 7-chloro-N-[5-(diethylamino)pentan-2-yl]quinolin-4-amine; bis(phosphoric acid) |
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| Traditional Name | chloroquine; bis(phosphoric acid) |
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| SMILES | OP(O)(O)=O.OP(O)(O)=O.CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1 |
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| InChI Identifier | InChI=1S/C18H26ClN3.2H3O4P/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;2*1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*(H3,1,2,3,4) |
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| InChI Key | QKICWELGRMTQCR-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
- Secondary aliphatic/aromatic amine
- Aryl chloride
- Aryl halide
- Organic phosphoric acid derivative
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Tertiary amine
- Tertiary aliphatic amine
- Secondary amine
- Azacycle
- Hydrocarbon derivative
- Organonitrogen compound
- Organochloride
- Organic oxide
- Organohalogen compound
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- 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 | splash10-014i-0000090000-30cadb3cacbd8a1bc145 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000090000-30cadb3cacbd8a1bc145 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0000090000-30cadb3cacbd8a1bc145 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000090000-c41aca4c235279df1799 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000090000-c41aca4c235279df1799 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0000090000-c41aca4c235279df1799 | 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 | 64927 |
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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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