2,4,6-Trihydroxybenzoic acid
PubChem CID: 66520
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| Compound Synonyms | 2,4,6-Trihydroxybenzoic acid, 83-30-7, Phloroglucinic acid, Benzoic acid, 2,4,6-trihydroxy-, Phloroglucinol carboxylic acid, Phloroglucinolcarboxylic acid, Phloroglucincarboxylic acid, 2,4,6-Trihydroxybenzene carboxylic acid, 3NC0UQ5EMR, EINECS 201-467-5, NSC 36720, BRN 2212148, 2,4,6-Trichydroxybenzoic acid, AI3-15973, MFCD00002453, NSC-36720, DTXSID1058890, 4-10-00-01987 (Beilstein Handbook Reference), 2,4,6-Trihydroxybenzoicacid, UNII-3NC0UQ5EMR, 2,4,6-Trihydroxy benzoic acid, 2,6-Trihydroxybenzoic acid, WLN: QVR BQ DQ FQ, 2,6-Trihydroxy benzoic acid, SCHEMBL180437, Benzoic acid,4,6-trihydroxy-, 2,4,6-trihydroxy-benzoic acid, CHEMBL3747578, DTXCID2048329, 2,4, 6-Trihydroxy benzoic acid, CHEBI:165217, BDBM108031, NSC36720, 2,4,6-trihydroxybenzoic acid (M3), 2,6-Trihydroxybenzene carboxylic acid, AKOS009158439, DS-2070, FT71833, HY-W077292, DA-76823, PD166630, SY047634, CS-0120031, NS00038247, P0601, EN300-109044, O10584, AE-562/43341371, Q374897, 201-467-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OcccO)ccc6)O))C=O)O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Isolated from onion skin (Allium species). 2,4,6-Trihydroxybenzoic acid is found in garden onion and onion-family vegetables. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 169.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, Q6IB77 |
| Iupac Name | 2,4,6-trihydroxybenzoic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.8 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H6O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBHWREHFNDMRPR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 2,4, 6-Trihydroxy benzoic acid, 2,4,6-Trichydroxybenzoic acid, 2,4,6-Trihydroxy benzoic acid, 2,4,6-Trihydroxy-benzoic acid, 2,4,6-Trihydroxybenzene carboxylic acid, Phloroglucincarboxylic acid, Phloroglucinic acid, Phloroglucinol carboxylic acid, Phloroglucinolcarboxylic acid, 2,4,6-Trihydroxybenzoate, Sodium 2,4,6-trihydroxybenzoate, phloroglucinic acid, phloroglucinol carboxylic acid |
| Substituent Name | Trihydroxybenzoic acid, Salicylic acid, Salicylic acid or derivatives, Hydroxybenzoic acid, Phloroglucinol derivative, Benzoic acid, Benzenetriol, Benzyl alcohol, Benzoyl, Phenol, Vinylogous acid, Polyol, 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 | 2,4,6-Trihydroxybenzoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 170.022 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.022 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 170.12 |
| 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 | -2.357944 |
| Inchi | InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12) |
| Smiles | C1=C(C=C(C(=C1O)C(=O)O)O)O |
| 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 Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788172363093