Metabolite 4-hydroxyphenylacetic acid
- Name
- 4-hydroxyphenylacetic acid
- Description
- Not Available
- Structure
Structure for 4-hydroxyphenylacetic acid
- Synonyms
- Not Available
- UNII
- 3J9SHG0RCN
- CAS number
- Not Available
- Weight
- Average: 152.1473
Monoisotopic: 152.047344122 - Chemical Formula
- C8H8O3
- InChI Key
- XQXPVVBIMDBYFF-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
- IUPAC Name
- 2-(4-hydroxyphenyl)acetic acid
- SMILES
- OC(=O)CC1=CC=C(O)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.1175102 predictedDarkChem Lite v0.1.0 [M-H]- 135.2069115 predictedDarkChem Standard v0.1.0 [M-H]- 134.3099102 predictedDarkChem Lite v0.1.0 [M-H]- 134.1348102 predictedDarkChem Lite v0.1.0 [M-H]- 129.44824 predictedDeepCCS 1.0 (2019) [M+H]+ 135.5394102 predictedDarkChem Lite v0.1.0 [M+H]+ 134.9291102 predictedDarkChem Lite v0.1.0 [M+H]+ 135.7006102 predictedDarkChem Lite v0.1.0 [M+H]+ 135.7956102 predictedDarkChem Lite v0.1.0 [M+H]+ 133.10155 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.6927102 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.7952102 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.5752102 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.6368102 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.48882 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000020
- KEGG Compound
- C00642
- ChemSpider
- 124
- BindingDB
- 50339586
- ChEBI
- 18101
- ChEMBL
- CHEMBL1772
- ZINC
- ZINC000000213065
- PDBe Ligand
- 4HP
- Wikipedia
- 4-Hydroxyphenylacetic_acid
- Predicted Properties
Property Value Source Water Solubility 7.12 mg/mL ALOGPS logP 0.93 ALOGPS logP 1.31 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 4 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 39.35 m3·mol-1 Chemaxon Polarizability 14.83 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon