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3,4,5-Trimethoxybenzoic Acid

PubChem CID: 8357

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Compound Synonyms 3,4,5-TRIMETHOXYBENZOIC ACID, 118-41-2, Eudesmic acid, Gallic acid trimethyl ether, Trimethylgallic acid, Benzoic acid, 3,4,5-trimethoxy-, Tri-O-methylgallic acid, Veratric acid, 5-methoxy-, 3,4,5-trimethoxy-benzoic acid, UNII-V5C9H0SC9F, NSC 2525, V5C9H0SC9F, MFCD00002501, CHEBI:454991, 5-methoxy-veratric acid, NSC-2525, EINECS 204-248-2, AI3-21153, DTXSID3059472, NSC2525, EC 204-248-2, TRIMETHOPRIM IMPURITY J [EP IMPURITY], TRIMEBUTINE MALEATE IMPURITY B [EP IMPURITY], TRIMETHOPRIM IMPURITY J (EP IMPURITY), 3,4,5-Trimethoxy Benzoic Acid, TRIMEBUTINE MALEATE IMPURITY B (EP IMPURITY), Trimethoprim EP Impurity J, Eudesmate, Trimethylgallate, Trimethylgallicacid, H5A, Trimebutine Imp. B (EP), Trimethoprim Imp. J (EP), 3,4,5-Trimethoxybenzoic Acid, Trimebutine Maleate Impurity B, Trimethoprim Impurity J, Tri-O-methylgallate, 5-Methoxy-veratrate, TriOmethylgallic acid, Gallate trimethyl ether, Spectrum_000082, SpecPlus_000919, Veratric acid, 5methoxy, Spectrum2_000791, Spectrum3_000260, Spectrum4_001625, Spectrum5_000409, 3,5-Trimethoxybenzoic acid, SCHEMBL6592, Oprea1_180796, BSPBio_001680, CBDivE_013176, CBDivE_014084, KBioGR_002029, KBioSS_000502, MLS002207176, DivK1c_007015, SPBio_000922, Benzoic acid,4,5-trimethoxy-, CHEMBL377172, 3,4,5 trimethoxy benzoic acid, Benzoic acid, 3,4,5trimethoxy, DTXCID3033432, BDBM92458, KBio1_001959, KBio2_000502, KBio2_003070, KBio2_005638, KBio3_001180, BCP27297, HY-Y0084, STR02399, BBL009652, CCG-40169, s3862, STK246307, AKOS000113542, AC-2858, FT28525, PS-7989, NCGC00179094-01, DA-78623, SMR000112093, DB-347777, CS-0008360, NS00001871, T0705, EN300-19836, AE-641/30185043, Eudesmic acid, Gallic acid trimethyl ether, NSC 2525, Q3278222, 3,4,5-Trimethoxybenzoic acid, ReagentPlus(R), 99%, F2191-0131, Z104475702, 3,4,5-Trimethoxybenzoic acid, Vetec(TM) reagent grade, 99%, 204-248-2
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 65.0
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Simple phenolic acids
Deep Smiles COcccccc6OC)))OC))))C=O)O
Heavy Atom Count 15.0
Classyfire Class Benzene and substituted derivatives
Description Isolated from eucalyptus oil etc. Eudesmic acid is found in olive.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Benzoic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 204.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P83916, P51843, O75496, n.a., Q9QUN7, P59534
Iupac Name 3,4,5-trimethoxybenzoic acid
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 1.4
Superclass Benzenoids
Subclass Benzoic acids and derivatives
Gsk 4 400 Rule True
Molecular Formula C10H12O5
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key SJSOFNCYXJUNBT-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3
Logs -2.269
Rotatable Bond Count 4.0
State Solid
Logd 3.13
Synonyms 3,4,5-Trimethoxy-benzoic acid, 3,4,5-Trimethoxybenzoic acid, 5-Methoxy-veratrate, 5-Methoxy-veratric acid, Benzoic acid, 3,4,5-trimethoxy-, Eudesmate, Eudesmic acid, Gallate trimethyl ether, Gallic acid trimethyl ether, Tri-O-methylgallate, Tri-o-methylgallic acid, Trimethylgallate, Trimethylgallic acid, Veratric acid, 5-methoxy-, Tri-O-methylgallic acid, 3,4,5-Trimethoxybenzoic acid, potassium salt, 3,4,5-Trimethoxybenzoic acid, sodium salt, 3,4,5-Trimethoxybenzoate, 3,4,5-trimethoxy benzoic acid, 3,4,5-trimethoxybenzoic-acid, eudesmic-acid
Substituent Name Gallic acid or derivatives, P-methoxybenzoic acid or derivatives, M-methoxybenzoic acid or derivatives, Benzoic acid, Methoxybenzene, Phenol ether, Benzyl alcohol, Benzoyl, Anisole, Alkyl aryl ether, Monocarboxylic acid or derivatives, Ether, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound
Esol Class Soluble
Functional Groups cC(=O)O, cOC
Compound Name 3,4,5-Trimethoxybenzoic Acid
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 212.068
Formal Charge 0.0
Monoisotopic Mass 212.068
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 212.2
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.1011461999999996
Inchi InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
Smiles COC1=CC(=CC(=C1OC)OC)C(=O)O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Gallic acid and derivatives
Np Classifier Superclass Phenolic acids (C6-C1)