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Ethyl 3,4-Dihydroxybenzoate

PubChem CID: 77547

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Compound Synonyms Ethyl 3,4-dihydroxybenzoate, 3943-89-3, Ethyl protocatechuate, 3,4-Dihydroxybenzoic Acid Ethyl Ester, Protocatechuic acid ethyl ester, Benzoic acid, 3,4-dihydroxy-, ethyl ester, MFCD00002199, UNII-4YGJ96WTBG, 4YGJ96WTBG, DTXSID2057732, EINECS 223-529-0, NSC 86130, NSC-86130, CHEMBL486216, DTXCID3031521, CHEBI:132364, EC 223-529-0, Ethyl-3,4-dihydroxybenzoate, EDHB, 3,4-Dihydroxybenzoic Acid Ethyl Ester, Protocatechuic Acid Ethyl Ester, Ethyl Protocatechuate, NSC 619681, NSC 86130, , Ethyl 3, Ethyl protocatechuic acid, Protocatechuate ethyl ester, 3,4-DHBEEOP, SCHEMBL39791, Ethyl-3,4-dihydroxy-benzoate, ethyl 3,4-dihydroxybenzoic acid, Protocatechuic acid, ethyl ester, 3,4-Dihydroxybenzoate ethyl ester, Ethyl 3,4-dihydroxybenzoate (Protocatechuic acid ethyl ester), BCP26356, NSC86130, Tox21_113836, BDBM50428394, NSC619681, AKOS015856218, Protocatechuic acid ethyl ester, 97%, AC-9614, CS-W017125, FD02005, FD16015, HY-W016409, NSC-619681, PS-4053, 3,4-Dihydroxy-benzoic acid ethyl ester, 3,4-Dihydroxybenzoic acid, ethyl ester, Benzoic acid,4-dihydroxy-, ethyl ester, NCGC00253717-01, SY017737, CAS-3943-89-3, DB-013234, D0571, NS00006102, SR-01000944711, Q3277971, SR-01000944711-1, F0001-1109, Ethyl 3,4-dihydroxybenzoate, Protocatechuic acid ethyl ester
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 13.0
Isotope Atom Count 0.0
Molecular Complexity 180.0
Database Name cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., Q9ULX7, O43570, Q16790, P43166, P00918, P00915
Iupac Name ethyl 3,4-dihydroxybenzoate
Prediction Hob 1.0
Class Benzene and substituted derivatives
Target Id NPT954, NPT949, NPT948, NPT955, NPT233, NPT947
Xlogp 1.8
Superclass Benzenoids
Subclass Benzoic acids and derivatives
Molecular Formula C9H10O4
Prediction Swissadme 0.0
Inchi Key KBPUBCVJHFXPOC-UHFFFAOYSA-N
Fcsp3 0.2222222222222222
Logs -1.822
Rotatable Bond Count 3.0
Logd 1.794
Synonyms 3,4-Dihydroxybenzoic acid ethyl ester, EDHB, Ethyl protocatechuate, Protocatechuic acid ethyl ester, 3,4-Dihydroxybenzoate ethyl ester, Ethyl protocatechuic acid, Protocatechuate ethyl ester, Ethyl 3,4-dihydroxybenzoic acid, Ethyl 3, 4-Dihydroxybenzoate, 4-Dihydroxybenzoic acid, Ethyl-3,4-dihydroxybenzoate
Compound Name Ethyl 3,4-Dihydroxybenzoate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 182.058
Formal Charge 0.0
Monoisotopic Mass 182.058
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 182.17
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Esol -2.2722234615384616
Inchi InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3
Smiles CCOC(=O)C1=CC(=C(C=C1)O)O
Nring 1.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent p-Hydroxybenzoic acid alkyl esters

  • 1. Outgoing r'ship FOUND_IN to/from Abrus Fruticulosus (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Abrus Precatorius (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Bupleurum Sibiricum (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Cordia Leucocephala (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Crambe Hispanica (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Desmodium Triquetrum (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Euonymus Japonicus (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Geranium Sibiricum (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Humulus Japonicus (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Hyacinthoides Hispanica (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Hydrocotyle Leucocephala (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Isodon Japonicus (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Leonurus Japonicus (Plant) Rel Props:Reference:
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  • 18. Outgoing r'ship FOUND_IN to/from Ligustrum Japonicus (Plant) Rel Props:Reference:
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  • 21. Outgoing r'ship FOUND_IN to/from Ophiopogon Japonicus (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Opuntia Coccinellifera (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Opuntia Dillenii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 27. Outgoing r'ship FOUND_IN to/from Opuntia Vulgaris (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Orostachys Japonicus (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Panax Japonicus (Plant) Rel Props:Reference:
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  • 31. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Polygonatum Sibiricum (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Ranunculus Japonicus (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Rumex Acetosa (Plant) Rel Props:Reference:
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  • 42. Outgoing r'ship FOUND_IN to/from Rumex Maritimus (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Rumex Nepalensis (Plant) Rel Props:Reference:
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  • 54. Outgoing r'ship FOUND_IN to/from Salvia Canariensis (Plant) Rel Props:Reference:
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  • 57. Outgoing r'ship FOUND_IN to/from Salvia Cilicica (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Salvia Clevelandii (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Salvia Coccinea (Plant) Rel Props:Reference:
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  • 71. Outgoing r'ship FOUND_IN to/from Salvia Horminum (Plant) Rel Props:Reference:
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  • 73. Outgoing r'ship FOUND_IN to/from Salvia Karabachensis (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Salvia Lanigera (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Salvia Lasiantha (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Salvia Lavandulifolia (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Salvia Lavanduloides (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Salvia Leucantha (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Salvia Lineata (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Salvia Mellifera (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Salvia Microstegia (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Salvia Miltiorrhiza (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Salvia Miniata (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Salvia Mirzayanii (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Salvia Moorcroftiana (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Salvia Mukerjeei (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Salvia Munzii (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Salvia Nemorosa (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Salvia Nubicola (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Salvia Oxyodon (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Salvia Pachyphylla (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Salvia Palaestina (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Salvia Parryi (Plant) Rel Props:Reference:
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  • 97. Outgoing r'ship FOUND_IN to/from Salvia Plebeia (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Salvia Polystachya (Plant) Rel Props:Reference:
  • 99. Outgoing r'ship FOUND_IN to/from Salvia Pratensis (Plant) Rel Props:Reference:
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  • 103. Outgoing r'ship FOUND_IN to/from Salvia Roborowskii (Plant) Rel Props:Reference:
  • 104. Outgoing r'ship FOUND_IN to/from Salvia Scalarea (Plant) Rel Props:Reference:
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  • 120. Outgoing r'ship FOUND_IN to/from Salvia Xalapensis (Plant) Rel Props:Reference:
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  • 122. Outgoing r'ship FOUND_IN to/from Salvia Yunnanensis (Plant) Rel Props:Reference:
  • 123. Outgoing r'ship FOUND_IN to/from Scorzonera Hispanica (Plant) Rel Props:Reference:
  • 124. Outgoing r'ship FOUND_IN to/from Seseli Sibiricum (Plant) Rel Props:Reference:
  • 125. Outgoing r'ship FOUND_IN to/from Spatholobus Parviflorus (Plant) Rel Props:Reference:
  • 126. Outgoing r'ship FOUND_IN to/from Spatholobus Suberectus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 127. Outgoing r'ship FOUND_IN to/from Styrax Japonicus (Plant) Rel Props:Reference:
  • 128. Outgoing r'ship FOUND_IN to/from Tadehagi Triquetrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 129. Outgoing r'ship FOUND_IN to/from Tanacetum Sibiricum (Plant) Rel Props:Reference:
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  • 138. Outgoing r'ship FOUND_IN to/from Xanthium Riparium (Plant) Rel Props:Reference:
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  • 140. Outgoing r'ship FOUND_IN to/from Xanthium Spinosum (Plant) Rel Props:Reference:
  • 141. Outgoing r'ship FOUND_IN to/from Xanthium Strumarium (Plant) Rel Props:Reference:
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