| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-06-03 11:15:15 UTC |
|---|
| Update Date | 2016-11-09 01:22:59 UTC |
|---|
| Accession Number | CHEM043770 |
|---|
| Identification |
|---|
| Common Name | 1,2-Naphthalindisulfonsäure |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Naphthalenedisulfonate | Generator | | Naphthalenedisulphonate | Generator | | Naphthalenedisulphonic acid | Generator | | Naphthalene-1,2-disulfonate | Generator | | Naphthalene-1,2-disulphonate | Generator | | Naphthalene-1,2-disulphonic acid | Generator |
|
|---|
| Chemical Formula | C10H8O6S2 |
|---|
| Average Molecular Mass | 288.290 g/mol |
|---|
| Monoisotopic Mass | 287.976 g/mol |
|---|
| CAS Registry Number | 25167-78-6 |
|---|
| IUPAC Name | naphthalene-1,2-disulfonic acid |
|---|
| Traditional Name | naphthalene-1,2-disulfonic acid |
|---|
| SMILES | OS(=O)(=O)C1=C(C2=CC=CC=C2C=C1)S(O)(=O)=O |
|---|
| InChI Identifier | InChI=1S/C10H8O6S2/c11-17(12,13)9-6-5-7-3-1-2-4-8(7)10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16) |
|---|
| InChI Key | YZMHQCWXYHARLS-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Naphthalenes |
|---|
| Sub Class | Naphthalene sulfonic acids and derivatives |
|---|
| Direct Parent | 2-naphthalene sulfonates |
|---|
| Alternative Parents | |
|---|
| Substituents | - 2-naphthalene sulfonate
- 1-naphthalene sulfonate
- 2-naphthalene sulfonic acid or derivatives
- 1-naphthalene sulfonic acid or derivatives
- 1-sulfo,2-unsubstituted aromatic compound
- Arylsulfonic acid or derivatives
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Aromatic homopolycyclic compound
|
|---|
| Molecular Framework | Aromatic homopolycyclic 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, Positive | splash10-052r-0090000000-ed39a9fe02b9d70fb6a4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-0090000000-88b7bbdba50ca7bc5871 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pbc-0940000000-ea5337ed88c24240bbd4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-3090000000-fa22dd768ba8082ee97a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1090000000-0e7615d7e62b5fd4cf23 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053r-9160000000-fe593500016d3aa41664 | 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 | 3015207 |
|---|
| 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 |
|---|
