9TF
Summary
| Name: | Purpurin |
| Formula: | C14 H8 O5 |
| Formal charge: | 0 |
| Formula weight: | 256.21 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1,2,4-trihydroxyanthracene-9,10-dione |
| OpenEye OEToolkits | 2.0.6 | 1,2,4-tris(oxidanyl)anthracene-9,10-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2cc1C(c3c(c(cc(c3C(c1cc2)=O)O)O)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H |
| InChIKey | InChI | 1.03 | BBNQQADTFFCFGB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O |
| SMILES | CACTVS | 3.385 | Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)O)O)O |
