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2-Hydroxybenzenepropanoic acid

PubChem CID: 873

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Compound Synonyms 3-(2-hydroxyphenyl)propanoic acid, 495-78-3, 3-(2-Hydroxyphenyl)propionic acid, Melilotic acid, Benzenepropanoic acid, 2-hydroxy-, 2-hydroxybenzenepropanoic acid, melilotate, o-Hydroxyphenylpropionic acid, 3-(o-Hydroxyphenyl) propionic acid, hydrocoumaric acid, 2-Hydroxyphenylpropanoate, UNII-CN1RK42MAD, CN1RK42MAD, 2-hydroxyhydrocinnamic acid, O-Hydroxyhydrocinnamic acid, beta-(O-Hydroxyphenyl)propionic acid, MFCD00014026, 2-HYDROXY-BENZENEPROPANOIC ACID, HYDRO-O-COUMARIC ACID, CHEBI:16104, HYDROCINNAMIC ACID, O-HYDROXY-, Propanoic acid, 3-(2-hydroxyphenyl)-, 3-(2-Hydroxyphenyl) propionate, Melilotsaure, o-hydrocoumaric acid, bmse000331, Oprea1_380863, SCHEMBL35529, DTXSID2075421, 3-(2-hydroxyphenyl)propanoicacid, 3-(o-hydroxyphenyl)propionic acid, HMS1789F10, 2-Hydroxybenzenepropanoic acid, 9CI, 3-(2-Hydroxyphenyl) propanoic acid, 3(2-HYDROXYPHENYL)PROPANOATE, s3339, STL565788, 3-(2-hydroxy-phenyl)-propionic acid, beta -(O-hydroxyphenyl)propionic acid, AKOS000121351, .beta.-(O-Hydroxyphenyl)propionic acid, CS-W017874, FH54991, FS-1546, HY-W017158, MB00231, 3-(O-Hydroxyphenyl)propionic acid, 8CI, 3-(2-Hydroxyphenyl)propionic acid, 99%, SY101015, DB-021594, NS00074024, EN300-16621, C01198, F16128, Q11751633, Z56347225, 4FD9685D-2A23-40E8-8F8B-013949003BDF, InChI=1/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 57.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Deep Smiles OC=O)CCcccccc6O
Heavy Atom Count 12.0
Classyfire Class Phenylpropanoic acids
Description Found in Melilotus alba (whilte melilot)
Scaffold Graph Node Level C1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 156.0
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
Iupac Name 3-(2-hydroxyphenyl)propanoic acid
Prediction Hob 1.0
Class Phenylpropanoic acids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 1.4
Superclass Phenylpropanoids and polyketides
Gsk 4 400 Rule True
Molecular Formula C9H10O3
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key CJBDUOMQLFKVQC-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.2222222222222222
Logs -0.633
Rotatable Bond Count 3.0
State Solid
Logd 1.747
Synonyms &beta, -(o-hydroxyphenyl)propionic acid, 2-Hydroxy-benzenepropanoic acid, 2-Hydroxybenzenepropanoate, 2-hydroxybenzenepropanoic acid, 2-Hydroxybenzenepropanoic acid, 9CI, 2-Hydroxyphenylpropanoate, 3-(2-Hydroxyphenyl) propanoic acid, 3-(2-Hydroxyphenyl) propionate, 3-(2-Hydroxyphenyl)propanoate, 3-(2-Hydroxyphenyl)propionate, 3-(2-Hydroxyphenyl)propionic acid, 3-(O-Hydroxyphenyl) propionate, 3-(o-Hydroxyphenyl) propionic acid, 3-(o-Hydroxyphenyl)propionic acid, 8CI, Benzenepropanoic acid, 2-hydroxy-, beta -(O-Hydroxyphenyl)propionic acid, Beta-(o-hydroxyphenyl)propionic acid, Hydrocoumaric acid, Melilotate, Melilotic acid, o-Hydroxyhydrocinnamic acid, O-Hydroxyphenylpropionate, O-hydroxyphenylpropionic acid, 2-Hydroxybenzenepropanoic acid, 3-(O-Hydroxyphenyl) propionic acid, O-Hydroxyphenylpropionic acid, 2-Hydroxyphenylpropanoic acid, 2-Hydroxybenzenepropanoic acid, 9ci, 3-(O-Hydroxyphenyl)propionic acid, 8ci, beta-(O-Hydroxyphenyl)propionic acid, O-Hydroxyhydrocinnamic acid, OHPA, Ortho-hydroxyphenylpropionic acid, melilotic acid
Substituent Name 3-phenylpropanoic-acid, Phenol, Benzenoid, Monocyclic benzene moiety, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound
Esol Class Very soluble
Functional Groups CC(=O)O, cO
Compound Name 2-Hydroxybenzenepropanoic acid
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 166.063
Formal Charge 0.0
Monoisotopic Mass 166.063
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 166.17
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 -1.9369416
Inchi InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
Smiles C1=CC=C(C(=C1)CCC(=O)O)O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Phenylpropanoic acids

  • 1. Outgoing r'ship FOUND_IN to/from Basella Alba (Plant) Rel Props:Reference:ISBN:9788172362089
  • 2. Outgoing r'ship FOUND_IN to/from Beta Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Buddleja Asiatica (Plant) Rel Props:Reference:ISBN:9788185042084
  • 4. Outgoing r'ship FOUND_IN to/from Buddleja Globosa (Plant) Rel Props:Reference:ISBN:9788185042084
  • 5. Outgoing r'ship FOUND_IN to/from Butea Superba (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cerbera Manghas (Plant) Rel Props:Reference:ISBN:9770972795006
  • 7. Outgoing r'ship FOUND_IN to/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Elaeis Guineensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Fraxinus Floribunda (Plant) Rel Props:Reference:ISBN:9770972795006
  • 12. Outgoing r'ship FOUND_IN to/from Fraxinus Ornus (Plant) Rel Props:Reference:ISBN:9770972795006
  • 13. Outgoing r'ship FOUND_IN to/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Melilotus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Neuracanthus Sphaerostachys (Plant) Rel Props:Reference:ISBN:9770972795006
  • 16. Outgoing r'ship FOUND_IN to/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788172361150
  • 17. Outgoing r'ship FOUND_IN to/from Operculina Turpethum (Plant) Rel Props:Reference:ISBN:9788171360536
  • 18. Outgoing r'ship FOUND_IN to/from Persicaria Bistorta (Plant) Rel Props:Reference:ISBN:9788172362461
  • 19. Outgoing r'ship FOUND_IN to/from Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Terminalia Pallida (Plant) Rel Props:Reference:ISBN:9788172363093
  • 21. Outgoing r'ship FOUND_IN to/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all
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