| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:58:04 UTC |
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| Update Date | 2016-11-09 01:14:36 UTC |
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| Accession Number | CHEM012573 |
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| Identification |
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| Common Name | 1-Propanesulfonic acid, 2-methyl-2-[(1-oxo-2-propenyl)amino]-, monosodium salt |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HPV EPA Chemicals
- 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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| Sodium N-(2-methyl-1-sulfopropan-2-yl)prop-2-enecarboximidic acid | Generator | | Sodium N-(2-methyl-1-sulphopropan-2-yl)prop-2-enecarboximidate | Generator | | Sodium N-(2-methyl-1-sulphopropan-2-yl)prop-2-enecarboximidic acid | Generator |
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| Chemical Formula | C7H12NNaO4S |
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| Average Molecular Mass | 229.230 g/mol |
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| Monoisotopic Mass | 229.038 g/mol |
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| CAS Registry Number | 5165-97-9 |
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| IUPAC Name | sodium N-(2-methyl-1-sulfopropan-2-yl)prop-2-enecarboximidate |
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| Traditional Name | sodium N-(2-methyl-1-sulfopropan-2-yl)prop-2-enecarboximidate |
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| SMILES | [Na+].CC(C)(CS(O)(=O)=O)N=C([O-])C=C |
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| InChI Identifier | InChI=1S/C7H13NO4S.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);/q;+1/p-1 |
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| InChI Key | FWFUWXVFYKCSQA-UHFFFAOYSA-M |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). |
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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 acids |
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| Alternative Parents | |
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| Substituents | - Acrylic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Alkanesulfonic acid
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Organic alkali metal salt
- Carbonyl group
- Organic salt
- Organic sodium salt
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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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 | splash10-000x-2950000000-b3588c304eb4f6eb4a65 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05di-6900000000-ded604c88ff820794376 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-9600000000-c7f22a43ffccd0a095e8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-3390000000-0a9b5aee75c1dba298af | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-8980000000-a88fc3ac29979d09abde | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05o0-9300000000-1c5de8b4b6e8090cd424 | 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 | 3034154 |
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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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