2,6-Dihydroxybenzoic Acid
PubChem CID: 9338
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| Compound Synonyms | 2,6-DIHYDROXYBENZOIC ACID, 303-07-1, gamma-Resorcylic acid, Benzoic acid, 2,6-dihydroxy-, 2-Carboxyresorcinol, 6-Hydroxysalicylic acid, 2,6-Resorcylic acid, .gamma.-Resorcylic acid, gamma-Resorcylsaeure, RSA5G6VRPV, 2,6-Dihydroxybenzoesaeure, 2,6-dihydroxy benzoic acid, EINECS 206-134-8, MFCD00002462, NSC 49172, BRN 2209755, CHEBI:68465, 2,6-Dihydroxybenzoesaeure [IUPAC], NSC-49172, 2,6-dihydroxy-benzoic acid, 2-carboxy-1,3-dihydroxybenzene, DTXSID1059785, 4-10-00-01456 (Beilstein Handbook Reference), 2,6-Dihydroxybenzoesaeure (IUPAC), 2,6-Dihydroxybenzoicacid, UNII-RSA5G6VRPV, 2Carboxyresorcinol, gammaResorcylsaeure, ??resorcylic acid, ?-Resorcylic acid, gammaResorcylic acid, 2,6Resorcylic acid, 6Hydroxysalicylic acid, 2,6Dihydroxybenzoesaeure, 2_6_dihydroxybenzoic_acid, Benzoic acid,6-dihydroxy-, Benzoic acid, 2,6dihydroxy, 2,6-Dihydroxybenzoate, VII, gamma-Resorcylic acid (8CI), SCHEMBL224031, CHEMBL454808, DTXCID6038164, BDBM92712, 2,6-Dihydroxybenzoic acid, 98%, HY-Y0801, NSC49172, STR05041, AC8078, BBL011022, s6031, STK802162, AKOS005622669, AC-7284, FD36812, SY005481, DB-030809, 2,6-Dihydroxybenzoic acid (ACD/Name 4.0), CS-0015783, NS00015127, R0011, EN300-75920, C21298, BENZOIC ACID,2,6-DIHYDROXY MFC7 H6 O4, AE-562/42007307, BENZOIC ACID,2,6-DIHYDROXY MFC7 H6 O4, Q4596804, Z1184885417, 2,6-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 98%, 206-134-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC=O)ccO)cccc6O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | 2,6-dihydroxybenzoic acid, also known as gamma-resorcylic acid or 6-hydroxysalicylic acid, is a member of the class of compounds known as salicylic acids. Salicylic acids are ortho-hydroxylated benzoic acids. 2,6-dihydroxybenzoic acid is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 2,6-dihydroxybenzoic acid can be found in beer and olive, which makes 2,6-dihydroxybenzoic acid a potential biomarker for the consumption of these food products. 2,6-dihydroxybenzoic acid can be found primarily in blood and urine. 2,6-Dihydroxybenzoic acid (γ-resorcylic acid) is a dihydroxybenzoic acid. It is a very strong acid due to its intramolecular hydrogen bonding . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P03956, P22894, P08253, P29477, P15917, P14780, P09917, O42713, P08254, Q9ULX7, O43570, Q16790, P43166, P00918, P00915 |
| Iupac Name | 2,6-dihydroxybenzoic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT954, NPT949, NPT948, NPT955, NPT233, NPT947 |
| Xlogp | 2.2 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H6O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKEUNCKRJATALU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -2.276 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 0.609 |
| Synonyms | g-Resorcylic acid, 8CI, Resorcinol-2-carboxylic acid, 6-Hydroxysalicylic acid, gamma-Resorcylic acid, 6-Hydroxysalicylate, g-Resorcylate, g-Resorcylic acid, gamma-Resorcylate, Γ-resorcylate, Γ-resorcylic acid, 2,6-Dihydroxybenzoate, 2,6-Dihydroxy-benzoic acid, 2,6-Dihydroxybenzoic acid (acd/name 4.0), 2,6-Resorcylic acid, 2-Carboxyresorcinol, Benzoate, Benzoic acid, 2,6-dihydroxy benzoic acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cO |
| Compound Name | 2,6-Dihydroxybenzoic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.027 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 154.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.519186563636364 |
| Inchi | InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) |
| Smiles | C1=CC(=C(C(=C1)O)C(=O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Salicylic acids |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Seravschanicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Tasiromontanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Adansonia Grandidieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1872 - 5. Outgoing r'ship
FOUND_INto/from Aphyllocladus Denticulatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aster Sedifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Bassia Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dendriopoterium Menendezii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dodonaea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Dysoxylum Cumingianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Enceliopsis Argophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Eria Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Flacourtia Jangomas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Justicia Secunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Lavandula Vera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Miliusa Velutina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Neobalanocarpus Heimii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Onobrychis Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Psychotria Stachyoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Senecio Subdentatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Teucrium Yemense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all