| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:21:37 UTC |
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| Update Date | 2016-11-09 01:16:02 UTC |
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| Accession Number | CHEM019639 |
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| Identification |
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| Common Name | Caramiphen edisylate |
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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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| Caramiphen edisylic acid | Generator | | Bis(2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate) | | | ethane-1,2-disulfonate | | | ethane-1,2-disulphonate | | | Bis(2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylic acid) | | | ethane-1,2-disulfonic acid | | | ethane-1,2-disulphonic acid | |
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| Chemical Formula | C38H60N2O10S2 |
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| Average Molecular Mass | 769.020 g/mol |
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| Monoisotopic Mass | 768.369 g/mol |
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| CAS Registry Number | 125-86-0 |
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| IUPAC Name | bis(2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate); ethane-1,2-disulfonic acid |
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| Traditional Name | bis(caramiphen); ethanedisulfonic acid |
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| SMILES | OS(=O)(=O)CCS(O)(=O)=O.CCN(CC)CCOC(=O)C1(CCCC1)C1=CC=CC=C1.CCN(CC)CCOC(=O)C1(CCCC1)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/2C18H27NO2.C2H6O6S2/c2*1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16;3-9(4,5)1-2-10(6,7)8/h2*5-7,10-11H,3-4,8-9,12-15H2,1-2H3;1-2H2,(H,3,4,5)(H,6,7,8) |
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| InChI Key | BANIDACEBXZGNK-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Not Available |
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| Direct Parent | Benzene and substituted derivatives |
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| Alternative Parents | |
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| Substituents | - Monocyclic benzene moiety
- Amino acid or derivatives
- Carboxylic acid ester
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Amine
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic homomonocyclic 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-0000000900-e0813aa8b548d7f4adeb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000000900-e0813aa8b548d7f4adeb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0000000900-e0813aa8b548d7f4adeb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000000900-4269a1c536b24e13c7d4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0000000900-4269a1c536b24e13c7d4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0000000900-4269a1c536b24e13c7d4 | 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 | DBSALT001670 |
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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 | 517304 |
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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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