2,3-Dihydroxybenzaldehyde

Details

• Internal ID: 216046c8-51d7-42c6-8a8c-04def7311a6f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: 2,3-dihydroxybenzaldehyde
• SMILES (Canonical): C1=CC(=C(C(=C1)O)O)C=O
• SMILES (Isomeric): C1=CC(=C(C(=C1)O)O)C=O
• InChI: InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H
• InChI Key: IXWOUPGDGMCKGT-UHFFFAOYSA-N
• Popularity: 269 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₆O₃
• Molecular Weight: 138.12 g/mol
• Exact Mass: 138.031694049 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.50

Synonyms

• 24677-78-9
• o-Pyrocatechualdehyde
• 5,6-Dihydroxybenzaldehyde
• GP9HDE43LE
• CHEBI:50197
• NSC-146456
• DTXSID90179411
• RefChem:81763
• DTXCID20101902
• 246-398-1
• Benzaldehyde, 2,3-dihydroxy-
• MFCD00003324
• Benzaldehyde, dihydroxy-
• 3-Formyl-1,2-benzenediol
• 1,2-Dihydroxy-3-formylbenzene
• 2,3-Dihydroxybenzaldehyde, 98%
• dihydroxybenzaldehyde
• EINECS 246-398-1
• NSC 146456
• 3-hydroxysalicylaldehyde
• UNII-GP9HDE43LE
• 2,3-dihydroxy benzaldehyde
• 2,3-dihydroxy-benzaldehyde
• SCHEMBL36440
• SCHEMBL874656
• CHEMBL491995
• SCHEMBL29407137
• 2,3-Dihydroxybenzaldehyde, 97%
• 2,3-Dihydroxybenzaldehyde, 99%
• BDBM111044
• BCP25752
• DIHYDROXYBENZALDEHYDE, 2,3-
• BBL000528
• NSC146456
• SBB004190
• STK902088
• AKOS000119466
• CS-W007479
• FD22099
• 23A
• AC-24170
• AS-14413
• SY030837
• D1478
• NS00027714
• EN300-17250
• AE-641/30608014
• F091514
• o-Pyrocatechualdehyde;Benzaldehyde, 2,3-dihydroxy-
• US8614253, .3-75
• Q27104753
• Z56899185
• F0001-3006
• InChI=1/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10
• o-Pyrocatechualdehyde (6CI,8CI);1,2-Dihydroxy-3-formylbenzene;3-Formyl-1,2-benzenediol

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	20250 nM	IC50	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	97.98%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.24%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.07%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.73%	91.49%
CHEMBL2581	P07339	Cathepsin D	89.17%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.65%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.65%	94.45%
CHEMBL3194	P02766	Transthyretin	81.12%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90579
• NPASS: NPC28169
• ChEMBL: CHEMBL491995