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4-Methoxysalicylic Acid

PubChem CID: 75231

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Compound Synonyms 4-Methoxysalicylic acid, 2-Hydroxy-4-methoxybenzoic acid, 2237-36-7, MFCD00002450, Benzoic acid, 2-hydroxy-4-methoxy-, 2-hydroxy-4-methoxy-benzoic acid, 2-Hydroxy-p-anisic Acid, EINECS 218-801-0, DTXSID50176906, NSC 94304, 2-Hydroxy-4-methoxybenzoicacid, OXYBENZONE_met012, 4-methoxy salicylic acid, 4-methoxy-salicylic acid, DIOXYBENZONE_met015, NCIOpen2_001552, MLS000517276, SCHEMBL483346, CHEMBL507095, 4-methoxy-2-hydroxobenzoic acid, DTXCID7099397, CHEBI:167809, HMS2269N04, ALBB-032509, NSC94304, STR06769, NSC-94304, s5160, STK065285, AKOS000120626, CCG-266345, FH71372, PS-3720, 2-Hydroxy-4-methoxybenzoic acid, 99%, NCGC00246993-01, AC-11620, AC-34348, HY-75625, PD088240, SMR000127395, SY008083, DB-021179, CS-0006868, M1795, NS00014744, EN300-21485, AK-087/40343173, Z104499836, 218-801-0
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Simple phenolic acids
Deep Smiles COcccccc6)O))C=O)O
Heavy Atom Count 12.0
Classyfire Class Benzene and substituted derivatives
Description 2-hydroxy-4-methoxybenzoic acid belongs to P-methoxybenzoic acids and derivatives class of compounds. Those are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. 2-hydroxy-4-methoxybenzoic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 2-hydroxy-4-methoxybenzoic acid can be found in evening primrose, which makes 2-hydroxy-4-methoxybenzoic acid a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Benzoic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 168.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., O75496
Iupac Name 2-hydroxy-4-methoxybenzoic acid
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 2.0
Gsk 4 400 Rule True
Molecular Formula C8H8O4
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key MRIXVKKOHPQOFK-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.125
Logs -2.194
Rotatable Bond Count 2.0
Logd 2.924
Synonyms 2-Hydroxy-4-methoxybenzoic acid, 2-Hydroxyanisic acid, 4-Methoxysalicylic acid, 2-hydro-xy-4-methoxy benzoic acid, 2-hydroxy,4- methoxy-benzoic acid, 2-hydroxy-4-methoxy benzoic acid, 2-hydroxy-4-methoxy-benzoic acid, 2-hydroxy-4-methoxybenzoic acid, 2-hydroxy-4-methoxybenzoic-acid, 4-methoxysalicylic acid
Esol Class Soluble
Functional Groups cC(=O)O, cO, cOC
Compound Name 4-Methoxysalicylic Acid
Prediction Hob Swissadme 0.0
Exact Mass 168.042
Formal Charge 0.0
Monoisotopic Mass 168.042
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 168.15
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.3553176
Inchi InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
Smiles COC1=CC(=C(C=C1)C(=O)O)O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Phenolic acids (C6-C1)

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