3,5-Dihydroxybenzoic Acid
PubChem CID: 7424
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| Compound Synonyms | 3,5-DIHYDROXYBENZOIC ACID, 99-10-5, alpha-Resorcylic acid, 5-Carboxyresorcinol, Benzoic acid, 3,5-dihydroxy-, 3,5-Dihydroxybenzoicacid, 3,5-Dihydroxy-benzoic acid, 3,5-DIHYDROXYBENZOATE, .alpha.-Resorcylic acid, NSC 22948, 3,5-Dihydroxy benzoic acid, MFCD00002512, a-resorcylic acid, EINECS 202-730-7, 2WC5LMO6L1, BRN 2207864, CHEBI:39912, AI3-52338, NSC-22948, CHEMBL95308, DTXSID8059184, 3,5-Dihydroxybenzoic acid, 97%, 4-10-00-01501 (Beilstein Handbook Reference), 3,5-dihydroxybenzoic acid (alpha-resorcylic acid), TERBUTALINE SULFATE IMPURITY A [EP IMPURITY], UNII-2WC5LMO6L1, TERBUTALINE SULFATE IMPURITY A (EP IMPURITY), 5Carboxyresorcinol, alpha-resorcylic acid, sodium salt, alphaResorcylic acid, , A-Resorcylic acid, alpha-resorcylic acid, copper (2+) salt, 3,5-dihyroxybenzoic acid, 3_5_dihydroxybenzoic_acid, 3,5-Dihydroxybenzoate, IX, Benzoic acid, 3,5dihydroxy, SCHEMBL28106, GTPL5783, DTXCID3049093, NSC22948, STR02341, BBL019762, BDBM50336490, s6160, STL146349, AKOS005721135, AB00234, AC-1166, CS-W016276, FD22103, HY-W015560, PS-4051, 34D, AC-10253, SY003472, DB-028292, 3,5-Dihydroxybenzoic acid (ACD/Name 4.0), D0570, D2554, NS00001748, 3,5-Dihydroxybenzoic Acid (?-Resorcylic Acid), EN300-112021, P16552, a-Resorcylic acid, 5-Carboxyresorcinol, NSC 22948, AE-562/40806860, alpha-Resorcylic Acid (3,5-Dihydroxybenzoic Acid), Q4634089, F0001-2331, Z1255485190, 3,5-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 97%, 145639-71-0, 19991-00-5, 202-730-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OcccO)ccc6)C=O)O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | A human metabolite taken as a putative food compound of mammalian origin [HMDB] |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, Q6IB77, P00915, P00918, Q16790, O43570, Q2PCB5, P18031, Q9BXC0, Q8TDS4, n.a., Q9ULX7, P43166, Q9QUN7 |
| Iupac Name | 3,5-dihydroxybenzoic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT947, NPT233, NPT948, NPT949, NPT4161, NPT954, NPT955 |
| Xlogp | 0.9 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H6O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYEMGAFJOZZIFP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -0.95 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 0.7 |
| Synonyms | &alpha, -Resorcylic acid, 3,5-Dihydroxy-benzoic acid, 3,5-Dihydroxybenzoate, 3,5-Dihydroxybenzoic acid, 3,5-Dihydroxybenzoic acid (acd/name 4.0), 5-Carboxyresorcinol, a-Resorcylate, a-Resorcylic acid, a-Resorcylic acid, 8CI, alpha-Resorcylate, alpha-Resorcylic acid, Benzoate, Benzoic acid, Resorcinol-5-carboxylic acid, α-resorcylate, α-resorcylic acid, Α-resorcylate, Α-resorcylic acid, alpha-Resorcylic acid, copper (2+) salt, alpha-Resorcylic acid, sodium salt, 3,5-DHBA, 3,5-dihydroxybenzoic acid, alpha resorcylic acid, alpha-resorcylic acid, alpha-resorcylic-acid, α-resorcyclic acid, α-resorcylic, α-resorcylic acid |
| Substituent Name | Hydroxybenzoic acid, Benzoic acid, Resorcinol, Benzyl alcohol, Benzoyl, Phenol, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)O, cO |
| Compound Name | 3,5-Dihydroxybenzoic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.027 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 154.12 |
| 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 | -1.6749865636363632 |
| Inchi | InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) |
| Smiles | C1=C(C=C(C=C1O)O)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 | Hydroxybenzoic acid derivatives |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Amsinckia Tessellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aspalathus Linearis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aucuba Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bistorta Vivipara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Brickellia Vernicosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Carica Dodecaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Catharanthus Pusillus (Plant) Rel Props:Reference:ISBN:9770972795006 - 10. Outgoing r'ship
FOUND_INto/from Cedronella Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Centaurea Huber-Morathii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Reference:ISBN:9788172363178 - 13. Outgoing r'ship
FOUND_INto/from Citrus Tangerina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Crocus Minimus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Cunonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Curculigo Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Cynometra Lujae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Entada Rheedei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Eupatorium Areolare (Plant) Rel Props:Source_db:npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Gleditsia Caspica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Haplophyllum Ramosissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Helichrysum Mixtum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 26. Outgoing r'ship
FOUND_INto/from Humata Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Kali Turgidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Lysiana Subfalcata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Macaranga Peltata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Reference:ISBN:9788172361792 - 31. Outgoing r'ship
FOUND_INto/from Osteospermum Muricatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Parablechnum Minus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Peperomia Vulcanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Physalis Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Platycarya Strobilacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Premna Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Sagittaria Sagittifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Saussurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Sideritis Euboea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Sisyrinchium Californicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Sorbus Tianschanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Stephania Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Swertia Swertopsis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Taraxacum Borealisinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Taraxacum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Taraxacum Platycarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Terminalia Pallida (Plant) Rel Props:Reference:ISBN:9788172363093 - 51. Outgoing r'ship
FOUND_INto/from Tsuga Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Utricularia Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Virgilia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all