2,6-Dimethoxybenzoic acid

Details

• Internal ID: b05295c2-5175-40bc-80fa-24b7a493e6ef
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives
• IUPAC Name: 2,6-dimethoxybenzoic acid
• SMILES (Canonical): COC1=C(C(=CC=C1)OC)C(=O)O
• SMILES (Isomeric): COC1=C(C(=CC=C1)OC)C(=O)O
• InChI: InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
• InChI Key: MBIZFBDREVRUHY-UHFFFAOYSA-N
• Popularity: 75 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₄
• Molecular Weight: 182.17 g/mol
• Exact Mass: 182.05790880 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.70

Synonyms

• 1466-76-8
• Benzoic acid, 2,6-dimethoxy-
• G6B3P1LO43
• DTXSID4046999
• NSC-28591
• DTXCID2026999
• RefChem:445626
• 215-985-4
• 2,6-dimethoxy-benzoic acid
• MFCD00002437
• NSC 28591
• CHEMBL488609
• CHEBI:89493
• 2,6-Dimethoxybenzoicacid
• EINECS 215-985-4
• UNII-G6B3P1LO43
• NSC28591
• Benzoic acid,6-dimethoxy-
• SCHEMBL149926
• SCHEMBL444923
• orb1303789
• SCHEMBL8189198
• 2,6-Dimethoxybenzoic acid, 98%
• AMY18251
• Tox21_301998
• BBL019844
• BDBM50336492
• s6323
• SBB040529
• STL254426
• AKOS000119532
• AC-2484
• NCGC00256127-01
• AS-12084
• HY-76504
• PD065269
• ST098722
• SY001616
• CAS-1466-76-8
• DB-042854
• CS-0000047
• D1959
• NS00021669
• EN300-18337
• AE-562/41973422
• F209887
• Q27161685
• Z57915361
• F2191-0137
• 2,6-Dimethoxybenzoic acid, Vetec(TM) reagent grade, 98%
• InChI=1/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(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	9670 nM	Ki	PMID: 21282059
CHEMBL205	P00918	Carbonic anhydrase II	1020 nM	Ki	PMID: 21282059
CHEMBL3594	Q16790	Carbonic anhydrase IX	9070 nM	Ki	PMID: 21282059
CHEMBL2326	P43166	Carbonic anhydrase VII	3220 nM	Ki	PMID: 22668600
CHEMBL3242	O43570	Carbonic anhydrase XII	8230 nM	Ki	PMID: 21282059
CHEMBL3510	Q9ULX7	Carbonic anhydrase XIV	550 nM; 550 nM	Ki; Ki	PMID: 22668600; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.37%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	92.02%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.96%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.72%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.63%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.97%	95.50%
CHEMBL2535	P11166	Glucose transporter	85.80%	98.75%
CHEMBL2581	P07339	Cathepsin D	81.80%	98.95%

Plants that contains it

• Curculigo orchioides

Cross-Links

• PubChem: 15109
• NPASS: NPC6888
• ChEMBL: CHEMBL488609
• LOTUS: LTS0218802
• wikiData: Q27161685