Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 11:15:01 UTC |
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Update Date | 2016-11-09 01:22:59 UTC |
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Accession Number | CHEM043766 |
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Identification |
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Common Name | Oxychlordan |
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Class | Small Molecule |
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Description | Not Available |
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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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1,2,4,5,6,7,8,8-octachloro-2,3-Epoxy-3a,4,7,7a-tetrahydro-4,7-methanoindan | HMDB | 1,2,4,5,6,7,8,8-octachloro-2,3-Epoxy-3a,4,7,7a-tetrahydro-exo,endo-4,7-methanoindan | HMDB | Octachlor epoxide | HMDB | Oxychlordan | HMDB | 1 alpha,2 beta,4 beta,5,6,7 beta,8,8-octachloro-2,3 alpha-Epoxy-3a alpha,4,7,7a alpha-tetrahydro-4,7-methanoindan | MeSH, HMDB | Oxychlordane | MeSH |
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Chemical Formula | C10H4Cl8O |
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Average Molecular Mass | 423.762 g/mol |
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Monoisotopic Mass | 419.777 g/mol |
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CAS Registry Number | 26880-48-8 |
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IUPAC Name | 1,5,6,8,9,10,11,11-octachloro-4-oxatetracyclo[6.2.1.0²,⁷.0³,⁵]undec-9-ene |
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Traditional Name | oxychlordane |
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SMILES | ClC1C2C(C3OC13Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl |
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InChI Identifier | InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H |
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InChI Key | VWGNQYSIWFHEQU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxanes |
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Sub Class | Not Available |
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Direct Parent | Oxanes |
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Alternative Parents | |
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Substituents | - Oxane
- Dialkyl ether
- Oxirane
- Ether
- Vinyl chloride
- Vinyl halide
- Haloalkene
- Chloroalkene
- Oxacycle
- Organooxygen compound
- Organic oxygen compound
- Alkyl chloride
- Alkyl halide
- Organohalogen compound
- Organochloride
- Hydrocarbon derivative
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0gvk-1029000000-58c842b3c57c446fcb7a | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000900000-cbe4bd98260696d57155 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0010900000-5919f8a5f68fd217de25 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gc1-0009200000-f86be0d9f8d2baa216bb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000900000-dfe28120ced923920120 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0159-0008900000-d68f8b2c9e2cf6835535 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000t-0009000000-55b48c30d194340cd985 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000900000-5bf54d1039461e49bc3b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000900000-5bf54d1039461e49bc3b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-0001900000-f81bfb719b975d73839b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000900000-364f174d6644c52c6924 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0000900000-364f174d6644c52c6924 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-1000900000-ffe708fcdb90050e6f83 | 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 | HMDB0259566 |
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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 | 31129 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 33772 |
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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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