2,3,4-Trihydroxybenzoic Acid
PubChem CID: 11874
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| Compound Synonyms | 2,3,4-TRIHYDROXYBENZOIC ACID, 610-02-6, 4-Pyrogallolcarboxylic acid, Pyrogallolcarboxylic acid, Pyrogallol-4-carboxylic acid, Benzoic acid, 2,3,4-trihydroxy-, 2,3,4-Trihydroxybenzoate, 2,3,4-Trihydroxybenzene carboxylic acid, AD1ID2JF5O, EINECS 210-205-9, MFCD00002447, NSC 27436, BRN 2210807, NSC-27436, 2,3,4-Trihydroxybenzoic Acid Hydrate, 2,3,4-Trihydroxybenzenecarboxylic acid, CHEMBL220779, CHEBI:88714, DTXSID20209851, 4-10-00-01971 (Beilstein Handbook Reference), Benzoic acid, trihydroxy-, UNII-AD1ID2JF5O, 4-Pyrogallolcarboxylic Acid, NSC 27436, 2,3,4-Trihydroxybenzenecarboxylic Acid, , pyrogallolcarboxylate, trihydroxybenzoic acid, 2,4-Trihydroxybenzoate, 2,4-Trihydroxybenzoic acid, Oprea1_870375, SCHEMBL77708, Benzoic acid,3,4-trihydroxy-, DTXCID70132342, Pyrogallic acid-4-carboxylic acid, NSC27436, 2,3,4-TRIHYDROXYBENZOICACID, BDBM50205386, s6018, 2,4-Trihydroxybenzene carboxylic acid, 2,3,4-Trihydroxybenzoic acid, 97%, AKOS004114674, AS-8189, CS-W017709, FP71206, HY-W016993, AC-11254, PD124114, SY038924, DB-019661, NS00034523, P0571, S12282, Q27160621, 2,3,4-TRIHYDROXY-4'-ETHOXYBENZOPHENONE_met013, F1995-0241, 210-205-9 |
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| 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 | OC=O)cccccc6O))O))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, Q6IB77, P0DMM9, P16109, P14151, P16581, P54300 |
| Iupac Name | 2,3,4-trihydroxybenzoic acid |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.1 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H6O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | BRRSNXCXLSVPFC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2,3,4-Trihydroxybenzoate, 234-Trihydroxybenzoic acid, 234-Trihydroxybenzoate, 2,3,4-trihydroxy-benzoic-acid, 2,3,4-trihydroxybenzoic acid |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)O, cO |
| Compound Name | 2,3,4-Trihydroxybenzoic Acid |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12) |
| Smiles | C1=CC(=C(C(=C1C(=O)O)O)O)O |
| 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 Cyamopsis Tetragonoloba (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279