TO9
Summary
| Name: | (2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid |
| Synonyms: | Danshensu |
| Formula: | C9 H10 O5 |
| Formal charge: | 0 |
| Formula weight: | 198.173 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1 |
| InChIKey | InChI | 1.06 | PAFLSMZLRSPALU-MRVPVSSYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H](Cc1ccc(O)c(O)c1)C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH](Cc1ccc(O)c(O)c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C[C@H](C(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CC(C(=O)O)O)O)O |
