3HB
3-HYDROXYBENZOIC ACID
| Created: | 1999-07-08 |
| Last modified: | 2011-06-06 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 16 |
| Chiral Atom Count | 0 |
| Bond Count | 16 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
|---|---|
| Name | 3-HYDROXYBENZOIC ACID |
| Systematic Name (OpenEye OEToolkits) | 3-oxidanylbenzoic acid |
| Formula | C7 H6 O3 |
| Molecular Weight | 138.121 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cc(O)ccc1 |
| SMILES | CACTVS | 3.370 | OC(=O)c1cccc(O)c1 |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1cc(cc(c1)O)C(=O)O |
| Canonical SMILES | CACTVS | 3.370 | OC(=O)c1cccc(O)c1 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.2 | c1cc(cc(c1)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) |
| InChIKey | InChI | 1.03 | IJFXRHURBJZNAO-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL65369 |
| PubChem | 7420 |
| ChEMBL | CHEMBL65369 |
| ChEBI | CHEBI:30764 |
| CCDC/CSD | BIDLOP02, BUHPUR, SAYPIT, FOXNOW, POQHEL, JACCOI, FADHUP, SAYPOZ, NEQMOO, HONWAJ, HONSOT, JILXOU, LUNMEM, PUCSIS, HONVAI, DINSOK, SAYNUD, CEKNUD, DINSOK01, HONVAI01, IQIKUQ, BOMCAJ, OVUFOB, DINSIE, NOBDIT, HONVEM, CIRMUN, HONWAJ01, HONTUA01, SAYPAL, HONTOU, DOPMUS, HONVIQ01, BIDLOP, LIDQIB, HONVIQ, MOZCOU, KEKHIS, HONTOU01, HONVIQ02, LIDQEX, FADHOJ, LIDQAT, HONTUA, DAJZEX, OCIDAJ, CUWFUY |
| COD | 4508048, 4503823 |
