Metabolite Phenylacetic acid
- Name
- Phenylacetic acid
- Description
- Not Available
- Structure
Structure for Phenylacetic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 136.1479
Monoisotopic: 136.0524295 - Chemical Formula
- C8H8O2
- InChI Key
- WLJVXDMOQOGPHL-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
- IUPAC Name
- 2-phenylacetic acid
- SMILES
- OC(=O)CC1=CC=CC=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 128.059747 predictedDarkChem Lite v0.1.0 [M-H]- 128.199847 predictedDarkChem Lite v0.1.0 [M-H]- 128.175847 predictedDarkChem Lite v0.1.0 [M-H]- 123.85602 predictedDeepCCS 1.0 (2019) [M-H]- 128.059747 predictedDarkChem Lite v0.1.0 [M-H]- 128.199847 predictedDarkChem Lite v0.1.0 [M-H]- 128.175847 predictedDarkChem Lite v0.1.0 [M-H]- 123.85602 predictedDeepCCS 1.0 (2019) [M+H]+ 127.02646 predictedDeepCCS 1.0 (2019) [M+H]+ 127.02646 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.09921 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.09921 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000209
- KEGG Compound
- C07086
- ChemSpider
- 10181341
- BindingDB
- 16419
- ChEBI
- 30745
- ChEMBL
- CHEMBL1044
- ZINC
- ZINC000000388462
- PDBe Ligand
- PAC
- Wikipedia
- Phenylacetate
- Predicted Properties
Property Value Source Water Solubility 3.61 mg/mL ALOGPS logP 1.72 ALOGPS logP 1.61 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 4.55 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 37.37 m3·mol-1 Chemaxon Polarizability 13.85 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon