| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:45:13 UTC |
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| Update Date | 2016-11-09 01:14:27 UTC |
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| Accession Number | CHEM011816 |
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| Identification |
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| Common Name | 2H-Cyclododeca[b]pyran, 3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro- |
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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
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C15H26O |
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| Average Molecular Mass | 222.372 g/mol |
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| Monoisotopic Mass | 222.198 g/mol |
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| CAS Registry Number | 32539-83-6 |
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| IUPAC Name | 2H,3H,4H,5H,6H,7H,8H,9H,10H,11H,12H,13H,14H-cyclododeca[b]pyran |
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| Traditional Name | 2H,3H,4H,5H,6H,7H,8H,9H,10H,11H,12H,13H,14H-cyclododeca[b]pyran |
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| SMILES | C1COC2=C(C1)CCCCCCCCCC2 |
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| InChI Identifier | InChI=1S/C15H26O/c1-2-4-6-8-12-15-14(10-7-5-3-1)11-9-13-16-15/h1-13H2 |
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| InChI Key | VJRVVBJENDJBLJ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as oxacyclic compounds. These are organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Oxacyclic compounds |
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| Sub Class | Not Available |
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| Direct Parent | Oxacyclic compounds |
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| Alternative Parents | |
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| Substituents | - Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic 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-0190000000-c3d2b7becc152a6e9e79 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00bd-0930000000-9076768c77a89a1b9663 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01tl-5900000000-a45e4e820884ec5f976d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-65edcb82eff9f7be5f9d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-1190000000-30eb11591b408b4b1770 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002f-1900000000-dd5cb974dc8044505899 | 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 | 99563 |
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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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