| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:36:02 UTC |
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| Update Date | 2016-11-09 01:23:02 UTC |
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| Accession Number | CHEM044039 |
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| Identification |
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| Common Name | β-Endosulfan |
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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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| alpha Endosulfan | MeSH | | Endosulfan | MeSH | | Thiodan | MeSH | | Thiodon | MeSH | | alpha-Endosulfan | MeSH | | beta-Endosulfan | MeSH | | Thiotox | MeSH | | beta Endosulfan | MeSH | | a-Thionex | Generator | | Α-thionex | Generator |
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| Chemical Formula | C9H6Cl6O3S |
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| Average Molecular Mass | 406.900 g/mol |
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| Monoisotopic Mass | 403.817 g/mol |
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| CAS Registry Number | 891-86-1 |
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| IUPAC Name | (1S,2R,8S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.0^{2,8}]dodec-10-en-5-one |
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| Traditional Name | (1S,2R,8S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.0^{2,8}]dodec-10-en-5-one |
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| SMILES | [H][C@]12COS(=O)OC[C@@]1([H])C1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl |
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| InChI Identifier | InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8?,19?/m0/s1 |
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| InChI Key | RDYMFSUJUZBWLH-VQDHCCOSSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as sulfite esters. These are organic compounds containing an organic group attached to the sulfite oxoanion, with the formula R[SO3]2-. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organic oxoanionic compounds |
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| Sub Class | Organic sulfites |
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| Direct Parent | Sulfite esters |
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| Alternative Parents | |
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| Substituents | - Sulfite ester
- Oxacycle
- Chloroalkene
- Haloalkene
- Organoheterocyclic compound
- Vinyl halide
- Vinyl chloride
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Alkyl halide
- Alkyl chloride
- 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 | splash10-0udi-0021900000-756f585a64cbe55e7daa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0079-0009000000-786e58cb3da4267cf13f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006t-1095000000-e45b8a4df54560630844 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0001900000-7f72e4f1c3b629bc3d8c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0095300000-5a2cb2c6d84ef88b7111 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uy0-2009000000-98c2ce5ecda62757ca07 | 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 | 6434141 |
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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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