| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 03:26:10 UTC |
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| Update Date | 2016-10-28 10:03:54 UTC |
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| Accession Number | CHEM021347 |
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| Identification |
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| Common Name | 2,7-Naphthalene disulfonic acid |
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| Class | Small Molecule |
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| Description | A naphthalenesulfonic acid in which the sulfo groups are attached to positions 2 and 7 of the naphthalene ring. |
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| Contaminant Sources | - STOFF IDENT Compounds
- Suspected Compounds - Waste Water
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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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| 2,7-Naphthalenedisulfonic acid | ChEBI | | Ebert-merz alpha-acid | ChEBI | | Naphthalene-2,7-disulphonic acid | ChEBI | | 2,7-Naphthalenedisulfonate | Generator | | 2,7-Naphthalenedisulphonate | Generator | | 2,7-Naphthalenedisulphonic acid | Generator | | Ebert-merz a-acid | Generator | | Ebert-merz α-acid | Generator | | Naphthalene-2,7-disulfonate | Generator | | Naphthalene-2,7-disulphonate | Generator |
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| Chemical Formula | C10H8O6S2 |
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| Average Molecular Mass | 288.290 g/mol |
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| Monoisotopic Mass | 287.976 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | naphthalene-2,7-disulfonic acid |
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| Traditional Name | 2,7-naphthalenedisulfonic acid |
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| SMILES | OS(=O)(=O)C1=CC2=C(C=C1)C=CC(=C2)S(O)(=O)=O |
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| InChI Identifier | InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16) |
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| InChI Key | VILFVXYKHXVYAB-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Naphthalenes |
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| Sub Class | Naphthalene sulfonic acids and derivatives |
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| Direct Parent | 2-naphthalene sulfonates |
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| Alternative Parents | |
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| Substituents | - 2-naphthalene sulfonate
- 2-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
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | |
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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 | splash10-000i-0090000000-31ceb76fd82924b98e16 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090000000-07fbf18b6d03cdc94c2a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pe9-1960000000-f6367fefd629068a6d54 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-432d98ea0058396f2132 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0090000000-d542a25c4de24562f2f5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6r-0490000000-3c9d39fe219e231e11f6 | 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 | 30898 |
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| PubChem Compound ID | 66707 |
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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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