Endosulfan
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CAS Number 115-29-7
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Catalog Number io-2307
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Classification Esters
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Molecular Weight 406.9000
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SMILES C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
| Size | QTY | Notes | |
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Endosulfan is a cyclic sulfite ester that is 1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide substituted by chloro groups at positions 6, 7, 8, 9, 10 and 10. It has a role as a GABA-gated chloride channel antagonist, an acaricide, an agrochemical and a persistent organic pollutant. It is a cyclodiene organochlorine insecticide and a cyclic sulfite ester.
| 1 | endosulfan |
| 2 | Benzoepin |
| 3 | Thiodan |
| 4 | Thionex |
| 5 | Thiosulfan |
| Molecular Formula | C9H6Cl6O3S |
|---|---|
| Canonical SMILES | C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl |
| Isomeric SMILES | C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl |
| Molecular Weight | 406.9000 |
| InChIKey | RDYMFSUJUZBWLH-UHFFFAOYSA-N |
| InChI | 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 |
| XLogP | 3.8000 |
| ExactMass | 405.8139 |
| MonoisotopicMass | 403.8169 |
| TPSA | 54.7000 |
| Complexity | 470.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 4 |
| RotatableBondCount | 0 |
| HeavyAtomCount | 19 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 4 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 4 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 20232 |
| PatentFamilyCount | 7348 |
| LiteratureCount | 5969 |
