3-Hydroxybenzoic acid
PubChem CID: 7420
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| Compound Synonyms | 3-Hydroxybenzoic acid, 99-06-9, M-HYDROXYBENZOIC ACID, m-Salicylic acid, 3-Carboxyphenol, Benzoic acid, 3-hydroxy-, Benzoic acid, m-hydroxy-, m-Hba, Acido m-idrossibenzoico, 3-Hydroxy benzoic acid, Kyselina 3-hydroxybenzoova, NSC 55746, 3-hydroxy-benzoic acid, m-carboxyphenol, meta-Hydroxybenzoic acid, m-hydroxybenzoate, UNII-2ZFW40OJ7U, EINECS 202-726-5, 2ZFW40OJ7U, MFCD00002506, BRN 0508160, DTXSID6021610, CHEBI:30764, AI3-03110, NSC-55746, AC PE 3HB, CHEMBL65369, DTXCID601610, 3HB, Acido m-idrossibenzoico [Italian], Kyselina 3-hydroxybenzoova [Czech], m-salicylate, 3pcb, 3-hydroxy benzoate, meta-hydroxybenzoate, 3-Hydroxybenzoicacid, 3-hydroxybenzoic-acid, metahydroxybenzoic acid, 3-Hydroxybenzoate, II, Enamine_005356, bmse000324, SCHEMBL40078, HMS1409D10, NSC55746, Tox21_200527, BBL011983, BDBM50336491, s6367, STL163473, AKOS000118958, CS-W004049, FH37275, HY-W004049, PS-5406, CAS-99-06-9, NCGC00248676-01, NCGC00258081-01, PD144440, 3-Hydroxybenzoic acid, analytical standard, DB-028515, H0205, NS00014563, 3-Hydroxybenzoic acid, ReagentPlus(R), 99%, EN300-17318, C00587, H60032, AE-562/40227537, doi:10.14272/IJFXRHURBJZNAO-UHFFFAOYSA-N.1, Q2823216, 3-Hydroxybenzoic acid, Vetec(TM) reagent grade, 98%, Z56919254, F9995-1635, 713EC407-4844-477D-8207-DBD66E398D2C, InChI=1/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10, 202-726-5, 25302-76-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | Occcccc6)C=O)O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Present in fruits. Isolated from Citrus paradisi (grapefruit) Produced in the gut microflora as one of the three main metabolites formed from the catechin diet. Its use in the production of glycol benzoates for the application of plasticizer in adhesive formulations is increasing. It is also used in the manufacture of alkyd resins and drilling mud additive for crude oil recovery applications. It is used as a rubber polymerization activators and retardants. 3-Hydroxybenzoic acid is found in many foods, some of which are corn, bilberry, citrus, and beer. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 133.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, Q6IB77, P0DMM9, Q9UQ49, P00915, P00918, Q16790, O43570, P23280, Q2PCB5, P18031, Q9BXC0, Q8TDS4, P11473, P48281 |
| Iupac Name | 3-hydroxybenzoic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT947, NPT233, NPT948, NPT949, NPT1063, NPT4161, NPT525 |
| Xlogp | 1.5 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H6O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJFXRHURBJZNAO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -1.201 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 1.424 |
| Synonyms | 3-Carboxyphenol, 3-hydroxy benzoate, 3-hydroxy benzoic acid, 3-Hydroxybenzoate, 3pcb, 7720-19-6 (mono-hydrochloride salt), Acido m-idrossibenzoico, Benzoic acid, 3-hydroxy-, Benzoic acid, m-hydroxy-, BEZ, Kyselina 3-hydroxybenzoova, M-hba, M-hydroxybenzoate, M-hydroxybenzoic acid, M-salicylate, M-salicylic acid, Meta-hydroxybenzoate, Meta-hydroxybenzoic acid, m-Hydroxybenzoic acid, m-Salicylic acid, m-Hydroxybenzoate, m-Salicylate, 3-Hydroxybenzoic acid, monosodium salt, Sodium 3-hydroxybenzoic acid, 3-Hydroxybenzoic acid, copper (2+) (1:1) salt, 3-Hydroxy benzoate, 3-Hydroxy benzoic acid, m-Hba, 3-Hydroxybenzoic acid, 3-Hydroxybenzenecarboxylic acid, 3-hydroxybenzoic acid, m-hydroxybenzoic acid |
| Substituent Name | Hydroxybenzoic acid, Benzoic acid, Benzyl alcohol, Benzoyl, Phenol, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cO |
| Compound Name | 3-Hydroxybenzoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 138.12 |
| 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 | -2.0193564 |
| Inchi | InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) |
| Smiles | C1=CC(=CC(=C1)O)C(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxybenzoic acid derivatives |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Hydrangea Macrophylla (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Styrax Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788172363093 - 7. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Tragopogon Orientalis (Plant) Rel Props:Reference:ISBN:9788185042138 - 10. Outgoing r'ship
FOUND_INto/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all