A1AQV
chlordecone
| Created: | 2024-05-06 |
| Last modified: | 2024-05-15 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 24 |
| Chiral Atom Count | 4 |
| Bond Count | 28 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | chlordecone |
| Synonyms | (1R,1as,3s,3aR,4r,5ar,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene-2,2-diol |
| Systematic Name (OpenEye OEToolkits) | (2~{S},3~{R},7~{R},8~{S})-1,2,3,4,6,7,8,9,10,10-decakis(chloranyl)pentacyclo[5.3.0.0^{2,6}.0^{3,9}.0^{4,8}]decane-5,5-diol |
| Formula | C10 H2 Cl10 O2 |
| Molecular Weight | 508.652 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClC12C3(Cl)C4(Cl)C5(Cl)C3(Cl)C(O)(O)C1(Cl)C5(Cl)C2(Cl)C4(Cl)Cl |
| SMILES | CACTVS | 3.385 | OC1(O)C2(Cl)[C]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C]3(Cl)C1(Cl)[C]5(Cl)[C]24Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C12(C3(C4(C5(C3(C(C1(C5(C2(C4(O)O)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl |
| Canonical SMILES | CACTVS | 3.385 | OC1(O)C2(Cl)[C@]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@]3(Cl)C1(Cl)[C@@]5(Cl)[C@@]24Cl |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | [C@]12([C@@]3(C4([C@]5(C3(C(C1([C@]5(C2(C4(O)O)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl |
| InChI | InChI | 1.06 | InChI=1S/C10H2Cl10O2/c11-1-2(12)6(16)4(14)3(13,5(1,15)9(6,19)20)7(1,17)10(21,22)8(2,4)18/h21-22H/t1-,2+,3+,4-,5+,6-,7-,8+ |
| InChIKey | InChI | 1.06 | RGFMILSPOLVADO-DYXRAMCBSA-N |
