| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:12:44 UTC |
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| Update Date | 2016-11-09 01:15:47 UTC |
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| Accession Number | CHEM018401 |
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| Identification |
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| Common Name | Mebhydrolin 1,5-naphtalenedisulfonate |
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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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| Diazoline | Kegg | | Mebhydrolin napadisylic acid | Generator | | Incidal | MeSH | | Omeril | MeSH | | Diazolin | MeSH | | Mebhydroline 1,5-naphthalenedisulfonate | MeSH | | Fabahistin | MeSH | | Mebhydrolin napadisilic acid | Generator | | Mebhydrolin napadisylate | MeSH | | Bis(5-benzyl-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole) | | | naphthalene-1,5-disulfonate | | | naphthalene-1,5-disulphonate | | | naphthalene-1,5-disulphonic acid | |
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| Chemical Formula | C48H48N4O6S2 |
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| Average Molecular Mass | 841.050 g/mol |
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| Monoisotopic Mass | 840.302 g/mol |
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| CAS Registry Number | 6153-33-9 |
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| IUPAC Name | bis(5-benzyl-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole); naphthalene-1,5-disulfonic acid |
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| Traditional Name | 1,5-naphthalenedisulfonic acid; bis(mebhydrolin) |
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| SMILES | OS(=O)(=O)C1=CC=CC2=C1C=CC=C2S(O)(=O)=O.CN1CCC2=C(C1)C1=CC=CC=C1N2CC1=CC=CC=C1.CN1CCC2=C(C1)C1=CC=CC=C1N2CC1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/2C19H20N2.C10H8O6S2/c2*1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*2-10H,11-14H2,1H3;1-6H,(H,11,12,13)(H,14,15,16) |
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| InChI Key | CJUOSBUQOWKEKJ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Indoles and derivatives |
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| Sub Class | N-alkylindoles |
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| Direct Parent | N-alkylindoles |
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| Alternative Parents | |
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| Substituents | - N-alkylindole
- 3-alkylindole
- Indole
- Aralkylamine
- Monocyclic benzene moiety
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Hydrocarbon derivative
- Amine
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- 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 | splash10-0006-0000000090-313cd5f79b83ae18f1b7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000000090-313cd5f79b83ae18f1b7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0000000090-313cd5f79b83ae18f1b7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000000090-3ed6c0a6a848174cec83 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000000090-3ed6c0a6a848174cec83 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0000000090-3ed6c0a6a848174cec83 | 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 | 22529 |
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| Kegg Compound ID | C13254 |
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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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