Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 03:11:41 UTC |
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Update Date | 2016-11-09 01:14:05 UTC |
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Accession Number | CHEM009821 |
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Identification |
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Common Name | 7-Benzothiazolesulfonic acid, 2-(4-aminophenyl)-6-methyl- |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
- 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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2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonate | Generator | 2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulphonate | Generator | 2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulphonic acid | Generator |
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Chemical Formula | C14H12N2O3S2 |
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Average Molecular Mass | 320.380 g/mol |
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Monoisotopic Mass | 320.029 g/mol |
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CAS Registry Number | 130-17-6 |
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IUPAC Name | 2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid |
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Traditional Name | 2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid |
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SMILES | CC1=C(C2=C(C=C1)N=C(S2)C1=CC=C(N)C=C1)S(O)(=O)=O |
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InChI Identifier | InChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19) |
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InChI Key | KGZUHYIHYBDNLC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzothiazoles |
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Sub Class | Not Available |
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Direct Parent | Benzothiazoles |
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Alternative Parents | |
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Substituents | - Arylsulfonic acid or derivatives
- 1,3-benzothiazole
- Aniline or substituted anilines
- Monocyclic benzene moiety
- Benzenoid
- Azole
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Thiazole
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Primary amine
- Organosulfur compound
- Amine
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | splash10-00di-0029000000-22bfefb3d696510f6df9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dr-0098000000-3545959301a434d3a09c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0090000000-d9c986fc008f4acdffe1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-3009000000-44b95747ffed48e54748 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-4195000000-d2e2e082474480d01ec3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9231000000-e85397f3d184a57c2807 | 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 | 174223 |
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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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