| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 13:26:55 UTC |
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| Update Date | 2016-11-09 01:23:22 UTC |
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| Accession Number | CHEM045562 |
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| Identification |
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| Common Name | hydrogen 7-aminonaphthalene-1,3,6-trisulphonic acid |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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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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| 7-Aminonaphthalene-1,3,6-trisulfonate | Generator | | 7-Aminonaphthalene-1,3,6-trisulphonate | Generator | | 7-Aminonaphthalene-1,3,6-trisulphonic acid | Generator |
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| Chemical Formula | C10H9NO9S3 |
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| Average Molecular Mass | 383.360 g/mol |
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| Monoisotopic Mass | 382.944 g/mol |
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| CAS Registry Number | 84852-23-3 |
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| IUPAC Name | 7-aminonaphthalene-1,3,6-trisulfonic acid |
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| Traditional Name | 7-aminonaphthalene-1,3,6-trisulfonic acid |
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| SMILES | NC1=CC2=C(C=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O |
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| InChI Identifier | InChI=1S/C10H9NO9S3/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20) |
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| InChI Key | GFPQSWFFPRQEHH-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
- 1-naphthalene sulfonate
- 2-naphthalene sulfonic acid or derivatives
- 1-naphthalene sulfonic acid or derivatives
- Arylsulfonic acid or derivatives
- 1-sulfo,2-unsubstituted aromatic compound
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Primary amine
- Organosulfur compound
- Organonitrogen compound
- Organic nitrogen compound
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic 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 | splash10-0159-0009000000-05454acddad5c20002e7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0029000000-04742edf5c49e6f7b56e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-0190000000-97a51e70ac51d6ab2ffc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-82f01beddd53af89a818 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ue9-1009000000-04847c53fa7ad0a49d2d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9033000000-efafb22abaa073b08bb0 | 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 | 8349 |
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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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