2,6-Dihydroxybenzoic acid

Details

• Internal ID: 4220841e-8c4b-43b7-ae87-458609e214a8
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylic acids
• IUPAC Name: 2,6-dihydroxybenzoic acid
• SMILES (Canonical): C1=CC(=C(C(=C1)O)C(=O)O)O
• SMILES (Isomeric): C1=CC(=C(C(=C1)O)C(=O)O)O
• InChI: InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
• InChI Key: AKEUNCKRJATALU-UHFFFAOYSA-N
• Popularity: 242 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₆O₄
• Molecular Weight: 154.12 g/mol
• Exact Mass: 154.02660867 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.20

Synonyms

• 303-07-1
• gamma-Resorcylic acid
• 2-Carboxyresorcinol
• 6-Hydroxysalicylic acid
• 2,6-Resorcylic acid
• Benzoic acid, 2,6-dihydroxy-
• .gamma.-Resorcylic acid
• 2,6-Dihydroxybenzoicacid
• 2,6-dihydroxy benzoic acid
• gamma-Resorcylsaeure
• RSA5G6VRPV
• UNII-RSA5G6VRPV
• EINECS 206-134-8
• MFCD00002462
• NSC 49172
• 2,6-Dihydroxybenzoesaeure
• 2,6-dihydroxy-benzoic acid
• BRN 2209755
• CHEBI:68465
• 2,6-Dihydroxybenzoesaeure [IUPAC]
• NSC-49172
• Resorcinol-2-Carboxylic Acid
• 4-10-00-01456 (Beilstein Handbook Reference)
• ??resorcylic acid
• ?-Resorcylic acid
• 2_6_dihydroxybenzoic_acid
• Benzoic acid,6-dihydroxy-
• 2,6-Dihydroxybenzoate, VII
• SCHEMBL224031
• CHEMBL454808
• 2-carboxy-1,3-dihydroxybenzene
• DTXSID1059785
• BDBM92712
• 2,6-Dihydroxybenzoic acid, 98%
• HY-Y0801
• NSC49172
• STR05041
• AC8078
• BBL011022
• s6031
• STK802162
• AKOS005622669
• AC-7284
• LS-37058
• SY005481
• 2,6-Dihydroxybenzoic acid (ACD/Name 4.0)
• AM20050237
• CS-0015783
• FT-0610667
• R0011
• EN300-75920
• C21298
• AE-562/42007307
• BENZOIC ACID,2,6-DIHYDROXY MFC7 H6 O4
• Q-200213
• Q4596804
• Z1184885417
• 2,6-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 98%
• InChI=1/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11

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
CHEMBL261	P00915	Carbonic anhydrase I	5700 nM	Ki	PMID: 22668600
CHEMBL205	P00918	Carbonic anhydrase II	5200 nM	Ki	PMID: 22668600
CHEMBL3594	Q16790	Carbonic anhydrase IX	5900 nM	Ki	PMID: 22668600
CHEMBL2326	P43166	Carbonic anhydrase VII	6600 nM	Ki	PMID: 22668600
CHEMBL3242	O43570	Carbonic anhydrase XII	7200 nM	Ki	PMID: 22668600
CHEMBL3510	Q9ULX7	Carbonic anhydrase XIV	6500 nM	Ki	PMID: 22668600

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.98%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.47%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.22%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.61%	94.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.01%	93.56%
CHEMBL3194	P02766	Transthyretin	81.90%	90.71%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.88%	94.08%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.78%	99.15%

Plants that contains it

• Aconitum seravschanicum
• Adansonia grandidieri
• Alangium platanifolium
• Alkekengi officinarum
• Aniba riparia
• Aphyllocladus denticulatus
• Bassia muricata
• Dendriopoterium menendezii
• Dianthera secunda
• Dodonaea viscosa
• Dysoxylum cumingianum
• Enceliopsis argophylla
• Flacourtia jangomas
• Galatella sedifolia subsp. sedifolia
• Lavandula angustifolia subsp. pyrenaica
• Miliusa velutina
• Neobalanocarpus heimii
• Oenothera glazioviana
• Olea europaea
• Onobrychis arenaria
• Persea americana
• Pinus mugo
• Psychotria stachyoides
• Reynoutria japonica
• Rumex japonicus
• Senecio subdentatus
• Teucrium yemense
• Trichotosia mollis

Cross-Links

• PubChem: 9338
• NPASS: NPC223004
• ChEMBL: CHEMBL454808
• LOTUS: LTS0046588
• wikiData: Q4596804