| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-20 16:12:54 UTC |
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| Update Date | 2016-11-09 01:15:19 UTC |
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| Accession Number | CHEM016060 |
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| Identification |
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| Common Name | Benzo[<i>b</i>]naphtho[2,1-d]thiophene |
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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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| 1,2-Benzo-9-thiafluorene | Kegg | | 2,1-BNT | MeSH | | Benzo(b)naphtho(2,1-D)thiophene | MeSH |
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| Chemical Formula | C16H10S |
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| Average Molecular Mass | 234.320 g/mol |
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| Monoisotopic Mass | 234.050 g/mol |
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| CAS Registry Number | 239-35-0 |
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| IUPAC Name | 17-thiatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene |
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| Traditional Name | 17-thiatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene |
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| SMILES | S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2 |
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| InChI Identifier | InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10H |
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| InChI Key | YEUHHUCOSQOCIX-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as naphthothiophenes. Naphthothiophenes are compounds containing a naphthalene (or a derivative) fused to thiophene. |
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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 | Naphthothiophenes |
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| Direct Parent | Naphthothiophenes |
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| Alternative Parents | |
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| Substituents | - Naphthothiophene
- Dibenzothiophene
- 1-benzothiophene
- Benzothiophene
- Heteroaromatic compound
- Thiophene
- Organoheterocyclic compound
- Hydrocarbon derivative
- 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 | splash10-000i-0090000000-5d3d09ac72ea13c9d777 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090000000-62257152d6bfc42b303e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052r-0090000000-9b01ee4afff1f150387a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-c2b6c721159a6fef9df5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0090000000-7b082f44dc0711b6e6b7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0090000000-ca1448afa7ff6d121c5f | 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 | 9198 |
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| Kegg Compound ID | C20124 |
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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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