DHB
3,4-DIHYDROXYBENZOIC ACID
| Created: | 1999-07-08 |
| Last modified: | 2011-06-04 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 17 |
| Chiral Atom Count | 0 |
| Bond Count | 17 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
|---|---|
| Name | 3,4-DIHYDROXYBENZOIC ACID |
| Systematic Name (OpenEye OEToolkits) | 3,4-dihydroxybenzoic acid |
| Formula | C7 H6 O4 |
| Molecular Weight | 154.12 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1cc(O)c(O)cc1 |
| SMILES | CACTVS | 3.341 | OC(=O)c1ccc(O)c(O)c1 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1C(=O)O)O)O |
| Canonical SMILES | CACTVS | 3.341 | OC(=O)c1ccc(O)c(O)c1 |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1C(=O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) |
| InChIKey | InChI | 1.03 | YQUVCSBJEUQKSH-UHFFFAOYSA-N |
Drug Info: DrugBank
| DrugBank ID | DB03946 |
|---|---|
| Name | 3,4-Dihydroxybenzoic Acid |
| Groups | experimental |
| Synonyms | 3,4-Dihydroxybenzoic Acid |
| Categories |
|
| CAS number | 99-50-3 |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL37537 |
| PubChem | 72 |
| ChEMBL | CHEMBL37537 |
| ChEBI | CHEBI:36062 |
| CCDC/CSD | RUWHOH, HUSGUZ, WOCHON01, ZEBXUB, WADJUI, HUSHOU, DUQXUL, ZOTMAZ, UGOVET, EDUWUW, ZEBXOV, WOCHON02, BIJDON03, XOKTIC, DUNSAI, XOKTOI, DUNRIP, HOWLOX, QISYID, BIJDON05, XOKTUO, ZEXJOE, WOCHON, WAJWAH, BIJDON04, IXUCEM, AWITUY, EDUDOA |
| COD | 2228469, 4516328, 1556762, 2231758 |
