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Ethyl 3,4,5-Trimethoxybenzoate

PubChem CID: 231162

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Compound Synonyms Ethyl 3,4,5-Trimethoxybenzoate, 6178-44-5, 3,4,5-Trimethoxybenzoic Acid Ethyl Ester, MFCD00017525, NSC26825, ethyltrimethoxy benzoate, CHEMBL501163, SCHEMBL4410910, DTXSID50282612, CHEBI:165215, NSC 26825, NSC-26825, AKOS003855607, CS-W012808, FE71212, HY-W012092, AC-11226, AS-60112, SY048478, DB-053986, T2015, D70104, Z53836337
Topological Polar Surface Area 54.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 17.0
Description Isolated from cashew gum
Isotope Atom Count 0.0
Molecular Complexity 229.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name ethyl 3,4,5-trimethoxybenzoate
Prediction Hob 1.0
Xlogp 2.1
Molecular Formula C12H16O5
Prediction Swissadme 1.0
Inchi Key UEOFNBCUGJADBM-UHFFFAOYSA-N
Fcsp3 0.4166666666666667
Logs -3.19
Rotatable Bond Count 6.0
Logd 2.54
Synonyms Ethyl 3,4,5-trimethoxybenzoate, Ethyltrimethoxy benzoic acid
Compound Name Ethyl 3,4,5-Trimethoxybenzoate
Prediction Hob Swissadme 1.0
Exact Mass 240.1
Formal Charge 0.0
Monoisotopic Mass 240.1
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 240.25
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -2.5492574705882354
Inchi InChI=1S/C12H16O5/c1-5-17-12(13)8-6-9(14-2)11(16-4)10(7-8)15-3/h6-7H,5H2,1-4H3
Smiles CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
Nring 1.0
Defined Bond Stereocenter Count 0.0

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  • 3. Outgoing r'ship FOUND_IN to/from Aronia Arbutifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 10. Outgoing r'ship FOUND_IN to/from Clibadium Mexiae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 74. Outgoing r'ship FOUND_IN to/from Saracha Viscosa (Plant) Rel Props:Reference:
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  • 77. Outgoing r'ship FOUND_IN to/from Valeriana Amurensis (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Vicia Amurensis (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Viscaria Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 80. Outgoing r'ship FOUND_IN to/from Vitis Amurensis (Plant) Rel Props:Reference:
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