| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-22 07:07:05 UTC |
|---|
| Update Date | 2016-11-09 01:16:12 UTC |
|---|
| Accession Number | CHEM020452 |
|---|
| Identification |
|---|
| Common Name | 2,4-dinitro Benzenesulfonic acid dihydrate |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | - ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 2,4-Dinitrobenzenesulfonate dihydrate | Generator | | 2,4-Dinitrobenzenesulfonic acid dihydric acid | Generator | | 2,4-Dinitrobenzenesulphonate dihydrate | Generator | | 2,4-Dinitrobenzenesulphonic acid dihydric acid | Generator | | 2,4-Dinitrobenzenesulfonic acid, sodium salt | MeSH | | 2,4-Dinitrobenzenesulfonic acid | MeSH | | 2,4-Dinitrobenzene-1-sulfonate dihydrate | Generator | | 2,4-Dinitrobenzene-1-sulfonic acid dihydric acid | Generator | | 2,4-Dinitrobenzene-1-sulphonate dihydrate | Generator | | 2,4-Dinitrobenzene-1-sulphonic acid dihydric acid | Generator |
|
|---|
| Chemical Formula | C6H8N2O9S |
|---|
| Average Molecular Mass | 284.200 g/mol |
|---|
| Monoisotopic Mass | 283.995 g/mol |
|---|
| CAS Registry Number | 89-02-1 |
|---|
| IUPAC Name | 2,4-dinitrobenzene-1-sulfonic acid dihydrate |
|---|
| Traditional Name | dinitrobenzenesulfonic acid dihydrate |
|---|
| SMILES | O.O.OS(=O)(=O)C1=C(C=C(C=C1)N(=O)=O)N(=O)=O |
|---|
| InChI Identifier | InChI=1S/C6H4N2O7S.2H2O/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;;/h1-3H,(H,13,14,15);2*1H2 |
|---|
| InChI Key | NONUFBPOKYHACM-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as p-nitrobenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a nitro group at the para- position. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Benzene and substituted derivatives |
|---|
| Sub Class | Benzenesulfonic acids and derivatives |
|---|
| Direct Parent | p-Nitrobenzenesulfonates |
|---|
| Alternative Parents | |
|---|
| Substituents | - P-nitrobenzenesulfonate
- P-bromobenzenesulfonate
- Arylsulfonic acid or derivatives
- Nitrobenzene
- Benzenesulfonyl group
- 1-sulfo,2-unsubstituted aromatic compound
- Nitroaromatic compound
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- C-nitro compound
- Organic nitro compound
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organic oxoazanium
- Organic nitrogen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-1d2e9dfd4438a1b10b8b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0090000000-1d2e9dfd4438a1b10b8b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0090000000-1d2e9dfd4438a1b10b8b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090000000-1a105b04111c9d1389fa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090000000-1a105b04111c9d1389fa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0090000000-1a105b04111c9d1389fa | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 2724588 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
