Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 10:29:33 UTC |
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Update Date | 2016-11-09 01:22:50 UTC |
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Accession Number | CHEM042992 |
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Identification |
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Common Name | 1,2,3,4,5,6,7,8,12,12,13,13-Dodecachloro-1,4,4a,5,8,8a,9,9a,10,10a-decahydro-1,4:5,8:9,10-Trimethanoanthracene |
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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 | Not Available |
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Chemical Formula | C17H8Cl12 |
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Average Molecular Mass | 637.650 g/mol |
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Monoisotopic Mass | 631.689 g/mol |
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CAS Registry Number | 13560-92-4 |
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IUPAC Name | 3,4,5,6,10,11,12,13,15,15,16,16-dodecachlorohexacyclo[6.6.1.1^{3,6}.1^{10,13}.0^{2,7}.0^{9,14}]heptadeca-4,11-diene |
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Traditional Name | 3,4,5,6,10,11,12,13,15,15,16,16-dodecachlorohexacyclo[6.6.1.1^{3,6}.1^{10,13}.0^{2,7}.0^{9,14}]heptadeca-4,11-diene |
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SMILES | ClC1=C(Cl)C2(Cl)CC1(Cl)C1C3C4C(C(C21)C3(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl |
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InChI Identifier | InChI=1S/C17H8Cl12/c18-8-9(19)13(23)1-12(8,22)2-3(13)7-5-4(6(2)16(7,26)27)14(24)10(20)11(21)15(5,25)17(14,28)29/h2-7H,1H2 |
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InChI Key | UMNZVNMWVZXNBM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Monoterpenoids |
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Alternative Parents | |
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Substituents | - Norbornane monoterpenoid
- Monoterpenoid
- Chloroalkene
- Haloalkene
- Vinyl halide
- Vinyl chloride
- Hydrocarbon derivative
- Organochloride
- Organohalogen compound
- Alkyl halide
- Alkyl chloride
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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 | splash10-001i-0003319000-0b3435c2c93aef4e5881 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0000329000-14589ddb856cff4b44cd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0029410000-be6f2e7cefa876bf0ac5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000019000-33f68f0011a6caf62c2d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001l-0000079000-2c3a33e384e9730bb349 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-0001090000-892fcad586f3daed90ab | 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 | 44152444 |
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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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