HKD
Summary
| Name: | 4,6-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid |
| Formula: | C9 H8 O5 |
| Formal charge: | 0 |
| Formula weight: | 196.157 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4,6-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 2-methyl-4,6-bis(oxidanyl)-5-oxidanylidene-cyclohepta-1,3,6-triene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(=O)C=1C=C(O)C(=O)C(=CC=1C)O |
| InChI | InChI | 1.03 | InChI=1S/C9H8O5/c1-4-2-6(10)8(12)7(11)3-5(4)9(13)14/h2-3H,1H3,(H,13,14)(H2,10,11,12) |
| InChIKey | InChI | 1.03 | KEEYDIDBXUKLPH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(C=C(O)C(=O)C(=C1)O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC1=C(C=C(O)C(=O)C(=C1)O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=C(C=C(C(=O)C(=C1)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=C(C=C(C(=O)C(=C1)O)O)C(=O)O |
