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Benzoic acid, 3,4,5-tris(acetyloxy)-

PubChem CID: 95088

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Compound Synonyms 6635-24-1, 3,4,5-triacetoxybenzoic acid, 3,4,5-tris(acetyloxy)benzoic acid, 3,4,5-triacetyloxybenzoic acid, Benzoic acid, 3,4,5-tris(acetyloxy)-, NSC 49173, NSC 16959, GALLIC ACID TRIACETATE, DTXSID40216562, NSC-16959, NSC-49173, Benzoic acid,3,4,5-tris(acetyloxy)-, 3,4,5-Triacetoxy-benzoic acid, 3,4,5-Triacetoxybenzoic Acid, 3,4,5-Triacetyloxybenzoic Acid, , Triacetylgallussaure, Gallic acid, triacetate, 2TPZ8W7SN9, 3,4,5-triacetylbenzoic acid, SCHEMBL716891, CHEMBL505054, DTXCID70139053, BJCGLAAQSUGMKB-UHFFFAOYSA-N, NSC16959, NSC49173, STR05114, 3,4,5-TRIACETOXYBENZOICACID, MFCD00017226, AKOS000122530, FT71112, DB-054917, CS-0218154, EN300-00256, F20525, AE-641/30185045, Z104481222, 886-165-7
Topological Polar Surface Area 116.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 21.0
Isotope Atom Count 0.0
Molecular Complexity 417.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 3,4,5-triacetyloxybenzoic acid
Prediction Hob 1.0
Xlogp 0.7
Molecular Formula C13H12O8
Prediction Swissadme 0.0
Inchi Key BJCGLAAQSUGMKB-UHFFFAOYSA-N
Fcsp3 0.2307692307692307
Logs -3.404
Rotatable Bond Count 7.0
Logd 0.413
Compound Name Benzoic acid, 3,4,5-tris(acetyloxy)-
Prediction Hob Swissadme 0.0
Exact Mass 296.053
Formal Charge 0.0
Monoisotopic Mass 296.053
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 296.23
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -2.547511171428571
Inchi InChI=1S/C13H12O8/c1-6(14)19-10-4-9(13(17)18)5-11(20-7(2)15)12(10)21-8(3)16/h4-5H,1-3H3,(H,17,18)
Smiles CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC(=O)C)C(=O)O
Nring 1.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Adunca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Adiantum Lunulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Alstonia Spathulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Annona Cornifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Assoana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Astragalus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Calostephane Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Caragana Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Cotyledon Secunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Dumortiera Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Eucalyptus Melliodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Gnetum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Goniothalamus Malayanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Hedysarum Connatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Helipterum Roseum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Hypericum Laricifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Ipomoea Digitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Lepisorus Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Lysimachia Mauritiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Marrubium Anisodon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Naucleopsis Ternstroemiiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Pastinaca Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Peltostigma Guatemalense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Phoebe Pittieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Premna Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Rumex Maritimus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Salvia Syriaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Scutellaria Amoena (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Solanum Laxum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Swertia Franchetiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Vaccinium Oxycoccos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Viguiera Incana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Wikstroemia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Zanthoxylum Tetraspermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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