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3,4-Dihydroxy-5-methoxybenzoic acid

PubChem CID: 19829

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Compound Synonyms 3,4-dihydroxy-5-methoxybenzoic acid, 3934-84-7, 3-O-Methylgallic acid, 3,4-Dihydroxy-5-methoxy-benzoic acid, 5-hydroxyvanillic acid, 4,5-Dihydroxy-m-anisic acid, gallic acid 3-methyl ether, MFCD00016518, Benzoic acid, 3,4-dihydroxy-5-methoxy-, CHEMBL5283256, 8JA4OZ7166, 3-methoxy-4,5-dihydroxybenzoic acid, 4,5-dihydroxy-3-methoxybenzoic acid, 3-Methoxy-4,5-Bis(Oxidanyl)benzoic Acid, UNII-8JA4OZ7166, 3,4-Dihydroxy-5-methoxy-benzoic acid, 4,5-Dihydroxy-m-anisic acid, Gallic acid 3-methyl ether, 5-Hydroxyvanillic acid, 3-Methoxygallic acid, 3-methylgallic acid, EINECS 223-512-8, 3,4-Dihydroxy-5-methoxy-benzoicacid, methylgallic acid,3-o-, SCHEMBL975675, CHEBI:28647, DTXSID10192561, HY-N2009, BDBM50610876, GEO-01103, AKOS005256836, AC-6626, DS-4064, FD70441, PROTOCATECHUIC ACID, 5-METHOXY-, PD158077, SY101288, DB-069798, CS-0018329, NS00030568, 5-Hydroxyvanillic acid, 3-O-Methylgallic acid, C05616, 3,4-Dihydroxy-5-methoxybenzoic acid, AldrichCPR, Q27103809, 7WR
Topological Polar Surface Area 87.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 13.0
Description Present in hydrolysed soy protein and oak aged wines and brandies. 3,4-Dihydroxy-5-methoxybenzoic acid is found in alcoholic beverages and pulses.
Isotope Atom Count 0.0
Molecular Complexity 193.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3,4-dihydroxy-5-methoxybenzoic acid
Prediction Hob 1.0
Xlogp 0.7
Molecular Formula C8H8O5
Prediction Swissadme 0.0
Inchi Key KWCCUYSXAYTNKA-UHFFFAOYSA-N
Fcsp3 0.125
Logs -1.404
Rotatable Bond Count 2.0
Logd 1.595
Synonyms 3-O-Methylgallic acid, 3,4-Dihydroxy-5-methoxybenzoic acid, Gallic acid 3-methyl ether
Compound Name 3,4-Dihydroxy-5-methoxybenzoic acid
Prediction Hob Swissadme 0.0
Exact Mass 184.037
Formal Charge 0.0
Monoisotopic Mass 184.037
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 184.15
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -1.6323002615384614
Inchi InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)
Smiles COC1=CC(=CC(=C1O)O)C(=O)O
Nring 1.0
Defined Bond Stereocenter Count 0.0