| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:01:44 UTC |
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| Update Date | 2016-11-09 01:15:58 UTC |
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| Accession Number | CHEM019329 |
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| Identification |
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| Common Name | Isoniazid sodium methanesulfonate |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| Sodium [(pyridin-4-yl)formohydrazido]methanesulfonic acid | Generator | | Sodium [(pyridin-4-yl)formohydrazido]methanesulphonate | Generator | | Sodium [(pyridin-4-yl)formohydrazido]methanesulphonic acid | Generator | | Isoniazid methanesulfonate | MeSH | | Methaniazide, sodium salt | MeSH | | Neoiscotin | MeSH | | Methaniazide | MeSH |
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| Chemical Formula | C7H8N3NaO4S |
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| Average Molecular Mass | 253.210 g/mol |
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| Monoisotopic Mass | 253.013 g/mol |
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| CAS Registry Number | 3804-89-5 |
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| IUPAC Name | sodium [(pyridin-4-yl)formohydrazido]methanesulfonate |
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| Traditional Name | sodium (pyridin-4-ylformohydrazido)methanesulfonate |
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| SMILES | [Na+].[O-]S(=O)(=O)CNNC(=O)C1=CC=NC=C1 |
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| InChI Identifier | InChI=1S/C7H9N3O4S.Na/c11-7(6-1-3-8-4-2-6)10-9-5-15(12,13)14;/h1-4,9H,5H2,(H,10,11)(H,12,13,14);/q;+1/p-1 |
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| InChI Key | XIKFVJMQXWJVQW-UHFFFAOYSA-M |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. Pyridinecarboxylic acids and derivatives are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyridines and derivatives |
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| Sub Class | Pyridinecarboxylic acids and derivatives |
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| Direct Parent | Pyridinecarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Pyridine carboxylic acid or derivatives
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Heteroaromatic compound
- Sulfonyl
- Alkanesulfonic acid
- Carboxylic acid hydrazide
- Carboxylic acid derivative
- Azacycle
- Organic alkali metal salt
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic zwitterion
- Organic salt
- Organic sodium salt
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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 | splash10-0zfs-0940000000-789b4590d06adc04ed90 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0910000000-0dd132577d54e48f4a07 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-6900000000-4cf1959414350117bd4a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-3390000000-f1afe6317462227ee56d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-053r-8920000000-6c5be3373b6ed8ffa836 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053r-9400000000-9983a8f6b5def496d1ab | 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 | 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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