2,3,4-Trihydroxybenzoic acid

Details

• Internal ID: c69dd324-7d79-4219-9615-3750e455edfc
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylic acids
• IUPAC Name: 2,3,4-trihydroxybenzoic acid
• SMILES (Canonical): C1=CC(=C(C(=C1C(=O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C(=C1C(=O)O)O)O)O
• InChI: InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
• InChI Key: BRRSNXCXLSVPFC-UHFFFAOYSA-N
• Popularity: 168 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₆O₅
• Molecular Weight: 170.12 g/mol
• Exact Mass: 170.02152329 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 1.10

Synonyms

• 610-02-6
• 4-Pyrogallolcarboxylic acid
• Pyrogallolcarboxylic acid
• 2,3,4-Trihydroxybenzoate
• Pyrogallol-4-carboxylic acid
• Benzoic acid, 2,3,4-trihydroxy-
• 2,3,4-Trihydroxybenzene carboxylic acid
• MFCD00002447
• AD1ID2JF5O
• CHEMBL220779
• CHEBI:88714
• NSC-27436
• 2,3,4-Trihydroxybenzoic Acid Hydrate
• 2,3,4-Trihydroxybenzenecarboxylic acid
• Benzoic acid, trihydroxy-
• EINECS 210-205-9
• UNII-AD1ID2JF5O
• NSC 27436
• BRN 2210807
• 2,3,4-Trihydroxy-benzoic acid
• pyrogallolcarboxylate
• trihydroxybenzoic acid
• 2,4-Trihydroxybenzoate
• 2,4-Trihydroxybenzoic acid
• Oprea1_870375
• SCHEMBL77708
• 4-10-00-01971 (Beilstein Handbook Reference)
• Benzoic acid,3,4-trihydroxy-
• DTXSID20209851
• BRRSNXCXLSVPFC-UHFFFAOYSA-N
• 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
• HY-W016993
• AC-11254
• PD124114
• SY038924
• FT-0609392
• P0571
• S12282
• W-105210
• Q27160621
• F1995-0241
• InChI=1/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.10%	91.11%
CHEMBL3194	P02766	Transthyretin	90.22%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.70%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.35%	95.56%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.81%	94.42%
CHEMBL2581	P07339	Cathepsin D	81.50%	98.95%

Plants that contains it

• Betula pendula
• Plinia cauliflora

Cross-Links

• PubChem: 11874
• LOTUS: LTS0273493
• wikiData: Q27160621