Compound: 3,4-DIHYDROXYBENZOIC ACID
SMILES: O=C(O)c1cc(O)c(O)cc1
InChIKey: YQUVCSBJEUQKSH-UHFFFAOYSA-N
Synonyms: 3,4-DIHYDROXYBENZOIC ACID, protocatechuic acid, 99-50-3, 4-Carboxy-1,2-dihydroxybenzene, Protocatehuic acid, 4,5-Dihydroxybenzoic acid, DTXSID4021212, 36R5QJ8L4B, NSC-16631, DTXCID601212, FEMA NO. 4430, CHEBI:36062, RefChem:25857, 202-760-0, protocatechuate, Benzoic acid, 3,4-dihydroxy-, MFCD00002509, 3,4-Dihydroxy Benzoic Acid, protocatechuicacid, CCRIS 6291, 3,4-dihydroxy-benzoic acid, CHEMBL37537, MLS000737807, EINECS 202-760-0, NSC 16631, Catechol-4-carboxylic Acid, BRN 1448841, 3,4-Dihydroxybenzoicacid, 1ykp, 3, 4-Dihydroxybenzoic acid, NSC16631, DB03946, SMR000528167, UNII-36R5QJ8L4B, C00230, b-Resorcylate, beta-Resorcylate, procatechuic acid, ProtocatechicAcid, b-resorcylic acid, 4fht, protoeatechuic acid, protocatechulic acid, cid_72, 3,4-dihydrobenzonic acid, PROTOCATECHOIC ACID, Protocatechuic acid (M1), 3,4-dihodroxybenzoic acid, bmse000328, 3,4-dihydoxy benzoic acid, SCHEMBL39435, 3,4-Dihydroxybenzoate, VIII, Protocatechuic acid (Standard), Pyrocatechol-4-carboxylic Acid, orb1310493, orb3140916, SCHEMBL2492579, SCHEMBL6631285, SCHEMBL6633467, SCHEMBL6635343, PROTOCATECHUIC ACID [MI], SCHEMBL29350008, SCHEMBL29557106, HY-N0294R, PROTOCATECHUIC ACID (PCA), HMS2270A17, HMS5082N09, KUC104409N, HY-N0294, Tox21_200167, BBL012232, BDBM50100861, DIHYDROXYBENZOIC ACID, 3,4-, EBC-04042, s3975, SBB061371, STL163570, AKOS000119632, MSK70010-100M, AC-9617, CCG-207950, CS-6092, FD22102, KSC-10-128, 1,2-Dihydroxybenzene-4-carboxylic acid, CAS-99-50-3, NCGC00246757-01, NCGC00246757-02, NCGC00246757-04, NCGC00257721-01, AS-10808, SY014104, DB-021903, NS00014667, ST50824448, 3,4-Dihydroxybenzoic acid, >=97.0% (T), EN300-21544, 3,4-Dihydroxybenzoic acid, analytical standard, F11285, AE-562/40524392, DROXIDOPA METABOLITE (PROTOCATECHOIC ACID), F043464, Q418599, 976C8CCE-B25D-4E0A-9A6F-3CEEA7A6964F, 3,4-Dihydroxybenzoicacid Solution in Methanol, 100ug/mL, Z104501142, 3,4-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 97%, Protocatechuic acid, primary pharmaceutical reference standard, PROTOCATECHOIC ACID (CONSTITUENT OF MARITIME PINE) [DSC], Protocatechuic acid, United States Pharmacopeia (USP) Reference Standard, InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11, 1225528-47-1
Theoretical properties:
molecular_formula: C7H6O4
molecular_weight: 154.12 g/mol
exact_mass: 154.02660867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.0000021 [mmHg]
Descriptions:
pubchem: 3,4-dihydroxybenzoic acid is a dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. It has a role as an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor, an antineoplastic agent, a plant metabolite, a human xenobiotic metabolite and an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. It is a dihydroxybenzoic acid and a member of catechols. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,4-dihydroxybenzoate.
chebi: A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4.
chembl: PROTOCATECHUIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Protocatechuic acid (PCA) is a dihydroxybenzoic acid, a type of phenolic acid. It is a major metabolite of antioxidant polyphenols found in green tea. It has mixed effects on normal and cancer cells in in vitro and in vivo studies. It is produced commercially from vanillin.