| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:40:02 UTC |
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| Update Date | 2016-11-09 01:16:06 UTC |
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| Accession Number | CHEM019972 |
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| Identification |
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| Common Name | Improsulfan tosylate |
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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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| 3-{[3-(methanesulfonyloxy)propyl]amino}propyl methanesulfonate | | | 4-methylbenzene-1-sulfonate | | | 3-{[3-(methanesulfonyloxy)propyl]amino}propyl methanesulfonic acid | | | 4-methylbenzene-1-sulfonic acid | | | 3-{[3-(methanesulphonyloxy)propyl]amino}propyl methanesulphonate | | | 4-methylbenzene-1-sulphonate | | | 3-{[3-(methanesulphonyloxy)propyl]amino}propyl methanesulphonic acid | | | 4-methylbenzene-1-sulphonic acid | |
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| Chemical Formula | C15H27NO9S3 |
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| Average Molecular Mass | 461.560 g/mol |
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| Monoisotopic Mass | 461.085 g/mol |
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| CAS Registry Number | 32784-82-0 |
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| IUPAC Name | 3-{[3-(methanesulfonyloxy)propyl]amino}propyl methanesulfonate; 4-methylbenzene-1-sulfonic acid |
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| Traditional Name | 3-{[3-(methanesulfonyloxy)propyl]amino}propyl methanesulfonate; toluenesulfonic acid |
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| SMILES | CC1=CC=C(C=C1)S(O)(=O)=O.CS(=O)(=O)OCCCNCCCOS(C)(=O)=O |
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| InChI Identifier | InChI=1S/C8H19NO6S2.C7H8O3S/c1-16(10,11)14-7-3-5-9-6-4-8-15-17(2,12)13;1-6-2-4-7(5-3-6)11(8,9)10/h9H,3-8H2,1-2H3;2-5H,1H3,(H,8,9,10) |
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| InChI Key | XQGSVNHIIVBMPX-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H). |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Organic sulfonic acids and derivatives |
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| Sub Class | Organosulfonic acids and derivatives |
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| Direct Parent | Organosulfonic acid esters |
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| Alternative Parents | |
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| Substituents | - Sulfonic acid ester
- Organosulfonic acid ester
- Methanesulfonate
- Sulfonyl
- Secondary aliphatic amine
- Secondary amine
- Amine
- Organic salt
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen 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-0000900000-0bc4f9e495123040605f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0000900000-0bc4f9e495123040605f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0000900000-0bc4f9e495123040605f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000900000-c79b5ecabf61bf8b1ee6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000900000-c79b5ecabf61bf8b1ee6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0000900000-c79b5ecabf61bf8b1ee6 | 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 | 153709 |
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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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