| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 04:41:35 UTC |
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| Update Date | 2016-11-09 01:15:41 UTC |
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| Accession Number | CHEM017851 |
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| Identification |
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| Common Name | Proflavin hemisulfate |
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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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| Bis(acridine-3,6-diamine); sulfate | Generator | | Bis(acridine-3,6-diamine); sulphate | Generator | | Bis(acridine-3,6-diamine); sulphuric acid | Generator | | 3,6 Diaminoacridine | MeSH | | Hemisulfate, proflavine | MeSH | | Proflavine | MeSH | | Proflavine hemisulfate | MeSH | | Proflavin | MeSH | | 3,6 diamino Acridine | MeSH | | Acridine, 3,6-diamino | MeSH | | 3,6-diamino Acridine | MeSH | | 3,6-Diaminoacridine | MeSH | | Bis(acridine-3,6-diamine) | | | sulfate | | | sulphate | | | sulphuric acid | |
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| Chemical Formula | C26H24N6O4S |
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| Average Molecular Mass | 516.580 g/mol |
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| Monoisotopic Mass | 516.158 g/mol |
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| CAS Registry Number | 1811-28-5 |
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| IUPAC Name | bis(acridine-3,6-diamine); sulfuric acid |
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| Traditional Name | bis(proflavine); sulfuric acid |
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| SMILES | OS(O)(=O)=O.NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1.NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1 |
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| InChI Identifier | InChI=1S/2C13H11N3.H2O4S/c2*14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;1-5(2,3)4/h2*1-7H,14-15H2;(H2,1,2,3,4) |
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| InChI Key | YADYXCVYLIKQJX-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring. |
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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 | Benzoquinolines |
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| Direct Parent | Acridines |
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| Alternative Parents | |
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| Substituents | - Acridine
- Aminoquinoline
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic salt
- Primary amine
- Organonitrogen compound
- Amine
- Aromatic heteropolycyclic 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 | splash10-014i-0000090000-d2a58b82deae039dfb0c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000090000-d2a58b82deae039dfb0c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0000090000-d2a58b82deae039dfb0c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000090000-9bb2971df229e3bb49de | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0000090000-9bb2971df229e3bb49de | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0000090000-9bb2971df229e3bb49de | 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 | DBSALT001573 |
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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 | 15741 |
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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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