4-Hydroxyphenylacetic acid
PubChem CID: 127
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| Compound Synonyms | 4-hydroxyphenylacetic acid, 156-38-7, 2-(4-hydroxyphenyl)acetic acid, p-hydroxyphenylacetic acid, (4-Hydroxyphenyl)acetic acid, benzeneacetic acid, 4-hydroxy-, 4-Hydroxybenzeneacetic acid, 4-hydroxyphenylacetate, (p-Hydroxyphenyl)acetic acid, Parahydroxy phenylacetic acid, 4-Carboxymethylphenol, Acetic acid, (p-hydroxyphenyl)-, MFCD00004347, p-hydroxyphenylacetate, 4-(Carboxymethyl)phenol, 3J9SHG0RCN, EINECS 205-851-3, NSC 25066, BRN 1448766, CHEBI:18101, AI3-17755, Parahydroxy phenylacetate, NSC-25066, NSC-27460, p-Hydroxyphenyl acetic acid, 4-hydroxyphenyl-acetic acid, CHEMBL1772, (4-hydroxy-phenyl)-acetic acid, DTXSID5059745, 4-10-00-00543 (Beilstein Handbook Reference), 2-(4-(HYDROXY)PHENYL)ACETIC ACID, 4HP, 2-[4-(hydroxy)phenyl)acetic acid, 4-Hydroxyphenyl acetic acid, UNII-3J9SHG0RCN, para-hydroxyphenylacetic acid, 4-hydroxy phenyl acetic acid, 3pcg, 4Carboxymethylphenol, HPAA, Parahydroxyphenylacetate, 1ai6, pHydroxyphenylacetic acid, 4-Hydroxy-Benzeneacetate, 4-hydroxyphenyacetic acid, 4-hydroxyphenylactic acid, 4-hyroxyphenylacetic acid, 4Hydroxybenzeneacetic acid, (p-hydroxyphenyl)-Acetate, ChemDiv3_005483, bmse000455, (pHydroxyphenyl)acetic acid, (4hydroxyphenyl)acetic acid, 4- hydroxyphenylacetic acid, 4-hydroxy-phenylacetic acid, 4-hydroxyphenylethanoic acid, (4-hydroxy-phenyl)-acetate, p-hydroxy phenyl acetic acid, 4-Hydroxy-Benzeneacetic acid, 4-Hydroxybenzene acetic acid, Benzeneacetic acid, 4hydroxy, SCHEMBL75700, 4-hydroxy-phenyl acetic acid, MLS001066398, (p-hydroxyphenyl)-Acetic acid, Acetic acid, (phydroxyphenyl), (4-hydroxyphenyl) acetic acid, (4-hydroxyphenyl)-acetic acid, (4-hydroxyphenyl)ethanoic acid, Acetic acid, 4-hydroxyphenyl-, (4-Hydroxy-phenyl)-essigsaeure, 4-Hydroxyphenylacetic Acid,(S), DTXCID6035023, HY-N1902R, 4-Hydroxyphenylacetic acid, 98%, HMS1488J05, HMS2760I07, CS-D1503, HY-N1902, NSC25066, NSC27460, AC7824, BBL027456, BDBM50339586, s4863, STL377918, 4-Hydroxyphenylacetic acid (Standard), AKOS000277614, CCG-266227, FH24475, PS-5568, IDI1_023393, AC-10104, SMR000020068, SY004128, DB-043314, EU-0016214, H0290, NS00006155, EN300-18714, C00642, AM-814/41090691, Q4637160, Z89269462, 2-(4-Hydroxyphenyl)acetic acidP-hydroxybenzeneacetic acid, 4-Hydroxyphenylacetic acid, Vetec(TM) reagent grade, 98%, B977C251-72C6-4D13-AD85-937DCA3E6AF2, 205-851-3 |
|---|---|
| Ghose Rule | False |
| 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 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC=O)Ccccccc6))O |
| Heavy Atom Count | 11.0 |
| Pathway Kegg Map Id | map00350 |
| Classyfire Class | Phenols |
| Description | Constituent of sweet clover (Melilotus officinalis) and yeast An oxidative deaminated metabolite of p-tyramineand is also a metabolite of tyrosine via enteric bacteria. The bacterial origin of this compound was confirmed by the finding that this compound in urine decreased significantly after the use of the antibiotic neomycin. 4-Hydroxyphenylacetic acid is found in many foods, some of which are dandelion, evening primrose, grape wine, and beer. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | 1-hydroxy-2-unsubstituted benzenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P30838, P47895, P22309, P48448, P43353, P0DMM9, Q9Y2D0, P35218, P00918, P00915, P96878, P9WPJ7, Q5AJ71, Q3I4V7, Q9UNA4, P84022, Q9R1U7, P59534, P0DTD1, n.a. |
| Iupac Name | 2-(4-hydroxyphenyl)acetic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT947, NPT233 |
| Xlogp | 0.8 |
| Superclass | Benzenoids |
| Subclass | Phenylacetic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQXPVVBIMDBYFF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -0.201 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.084 |
| Synonyms | (4-hydroxy-phenyl)-acetate, (4-hydroxy-phenyl)-acetic acid, (4-Hydroxy-phenyl)-essigsaeure, (4-hydroxyphenyl)acetate, (4-hydroxyphenyl)acetic acid, (p-hydroxyphenyl)-acetate, (p-hydroxyphenyl)-acetic acid, (p-hydroxyphenyl)acetate, (p-hydroxyphenyl)acetic acid, 3pcg, 4-Carboxymethylphenol, 4-HPA, 4-Hydroxy-Benzeneacetate, 4-Hydroxy-Benzeneacetic acid, 4-Hydroxybenzeneacetate, 4-Hydroxybenzeneacetic acid, 4-Hydroxybenzeneacetic acid, 9CI, 4-hydroxyphenyl acetate, 4-Hydroxyphenyl-acetic acid, 4-hydroxyphenylacetate, Acetic acid, (p-hydroxyphenyl)-, Benzeneacetic acid, 4-hydroxy-, DL-para-hydroxyphenylacetic acid, p-Hydroxy-a-toluic acid, P-hydroxyphenyl acetic acid, P-hydroxyphenylacetate, P-hydroxyphenylacetic acid, Parahydroxy phenylacetate, Parahydroxy phenylacetic acid, Parahydroxyphenylacetate, (p-Hydroxyphenyl)acetic acid, 4-Hydroxyphenylacetate, 4-Hydroxyphenylacetic acid, (p-Hydroxyphenyl)acetate, p-Hydroxyphenylacetate, (4-Hydroxy-phenyl)-acetate, (4-Hydroxy-phenyl)-acetic acid, (4-Hydroxyphenyl)acetate, (4-Hydroxyphenyl)acetic acid, (p-Hydroxyphenyl)-acetate, (p-Hydroxyphenyl)-acetic acid, 4-Hydroxy-benzeneacetate, 4-Hydroxy-benzeneacetic acid, Para-hydroxyphenylacetic acid, p-Hydroxyphenylacetic acid, 4'-Hydroxyphenylacetic acid, 2-(4-Hydroxyphenyl)acetic acid, p-hydroxyphenylacetic acid |
| Substituent Name | Phenylacetate, Phenol, 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 | 4-Hydroxyphenylacetic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 152.15 |
| 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 | -1.5274601636363634 |
| Inchi | InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) |
| Smiles | C1=CC(=CC=C1CC(=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 | 1-hydroxy-2-unsubstituted benzenoids |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Excelsa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alcea Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Althaea Officinalis (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Arisaema Decipiens (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Buglossoides Arvensis (Plant) Rel Props:Reference:ISBN:9788172362461 - 8. Outgoing r'ship
FOUND_INto/from Citrus Limonia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cordyceps Sinensis (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cyanus Segetum (Plant) Rel Props:Reference:ISBN:9788172362089 - 11. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Euphorbia Lagascae (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Lycopus Europaeus (Plant) Rel Props:Reference:ISBN:9788172362461 - 16. Outgoing r'ship
FOUND_INto/from Melilotus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Oenothera Biennis (Plant) Rel Props:Source_db:fooddb_chem_all - 18. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Plantago Lanceolata (Plant) Rel Props:Reference:ISBN:9788185042084 - 22. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Reference:ISBN:9788185042114 - 23. Outgoing r'ship
FOUND_INto/from Taraxacum Campylodes (Plant) Rel Props:Reference:ISBN:9788185042138 - 24. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all - 25. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788172363093 - 26. Outgoing r'ship
FOUND_INto/from Tetrapanax Papyrifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all - 28. Outgoing r'ship
FOUND_INto/from Tragopogon Orientalis (Plant) Rel Props:Reference:ISBN:9788185042138 - 29. Outgoing r'ship
FOUND_INto/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all