| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:12:29 UTC |
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| Update Date | 2016-11-09 01:15:47 UTC |
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| Accession Number | CHEM018395 |
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| Identification |
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| Common Name | Ethamsylate |
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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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| Etamsylic acid | Generator | | Ethamsylate | KEGG, MeSH | | Ethamsylic acid | Generator | | 2,5-Dihydroxybenzenesulfonate;n-ethylethanamine | Generator | | 2,5-Dihydroxybenzenesulphonate;n-ethylethanamine | Generator | | 2,5-Dihydroxybenzenesulphonic acid;n-ethylethanamine | Generator | | Cyclonamine | MeSH | | Dicynene | MeSH | | Allphar brand OF ethamsylate | MeSH | | Altodor | MeSH | | Etamsylate | MeSH, KEGG | | Dicynone | MeSH | | Esteve brand OF ethamsylate | MeSH | | Sanofi synthelabo brand OF ethamsylate | MeSH | | Dicinone | MeSH | | hemo 141 | MeSH | | OM brand OF ethamsylate | MeSH | | 2,5-Dihydroxybenzene-1-sulfonate | | | diethylamine | | | 2,5-Dihydroxybenzene-1-sulphonate | | | 2,5-Dihydroxybenzene-1-sulphonic acid | |
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| Chemical Formula | C10H17NO5S |
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| Average Molecular Mass | 263.310 g/mol |
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| Monoisotopic Mass | 263.083 g/mol |
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| CAS Registry Number | 2624-44-4 |
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| IUPAC Name | 2,5-dihydroxybenzene-1-sulfonic acid; diethylamine |
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| Traditional Name | 2,5-dihydroxybenzenesulfonic acid; diethylamine |
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| SMILES | CCNCC.OC1=CC(=C(O)C=C1)S(O)(=O)=O |
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| InChI Identifier | InChI=1S/C6H6O5S.C4H11N/c7-4-1-2-5(8)6(3-4)12(9,10)11;1-3-5-4-2/h1-3,7-8H,(H,9,10,11);5H,3-4H2,1-2H3 |
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| InChI Key | HBGOLJKPSFNJSD-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. |
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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 | Benzenesulfonic acids and derivatives |
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| Direct Parent | Benzenesulfonic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Benzenesulfonate
- Arylsulfonic acid or derivatives
- Benzenesulfonyl group
- 1-sulfo,2-unsubstituted aromatic compound
- Hydroquinone
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Secondary aliphatic amine
- Secondary amine
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- 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 | splash10-03di-0090000000-cdd496b9d5ac8a9a9a50 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0090000000-cdd496b9d5ac8a9a9a50 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0090000000-cdd496b9d5ac8a9a9a50 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0090000000-0e24b416bc195fcb40ef | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0090000000-0e24b416bc195fcb40ef | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0090000000-0e24b416bc195fcb40ef | 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 | DB13483 |
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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 | Etamsylate |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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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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