Q5E
Summary
| Name: | 1,7,8,9,10,10-hexachloro-4-carboxypentyl-4-aza-tricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione |
| Synonyms: | 6-[(1~{R},2~{S},6~{R},7~{S})-1,7,8,9,10,10-hexakis(chloranyl)-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]dec-8- en-4-yl]hexanoic acid |
| Formula: | C15 H13 Cl6 N O4 |
| Formal charge: | 0 |
| Formula weight: | 483.986 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 6-[(1~{R},2~{S},6~{R},7~{S})-1,7,8,9,10,10-hexakis(chloranyl)-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H13Cl6NO4/c16-9-10(17)14(19)8-7(13(9,18)15(14,20)21)11(25)22(12(8)26)5-3-1-2-4-6(23)24/h7-8H,1-5H2,(H,23,24)/t7-,8+,13+,14- |
| InChIKey | InChI | 1.03 | JIUILXIUOXTHCP-ZPAAZFHLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)Cl |
| SMILES | CACTVS | 3.385 | OC(=O)CCCCCN1C(=O)[CH]2[CH](C1=O)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)Cl)Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C(CCC(=O)O)CCN1C(=O)[C@H]2[C@@H](C1=O)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(CCC(=O)O)CCN1C(=O)C2C(C1=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl |
