Phenylacetic acid
Showing entry for Phenylacetic acid
Identification
- PhytoHub ID
- PHUB001068
- Name
- Phenylacetic acid
- Systematic Name
- Phenylacetic acid
- Synonyms
- 2-Phenylacetic acid
- 2-Phenylethanoate
- phenylethanoic acid
- CAS Number
- 103-82-2
- Average Mass
- 136.15
- Monoisotopic Mass
- 136.052429498
- Chemical Formula
- C8H8O2
- IUPAC Name
- 2-phenylacetic acid
- InChI Key
- WLJVXDMOQOGPHL-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
- SMILES
OC(=O)CC1=CC=CC=C1
- Structure
Structure for Phenylacetic acid
Calculated Properties
- Solubility (ALOGPS)
- 3.61e+00 g/l
- LogS (ALOGPS)
- -1.58
- LogP (ALOGPS)
- 1.72
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 37.3
- Refractivity
- 37.3656
- Polarizability
- 13.819167419222504
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 4.546943579612796
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 30745
- PubChem
- 999
- Chemistry Dashboard
- DTXSID2021656
- KNApSAcK
- C00000750
- MetaboLights
- MTBLC30745
- Phenol-Explorer
- 956
- PeakForestCompound
- 000770
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Phenylacetic acids
Taxonomy of its Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| (-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
| Procyanidin dimer A2 | Polyphenols | Flavonoids | Flavanols | Show Precursor |
| Procyanidin dimer B2 | Polyphenols | Flavonoids | Flavanols | Show Precursor |
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Precursor |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Not Available
- Direct Parent Name
- Benzene and substituted derivatives
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["benzenes", "monocarboxylic acid"]
- Substituent Names
- ["Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Precursor(s)
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| (-)-Epicatechin | Phenylacetic acid | in vitro (human) | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C8H8O2 | 136.052429498 | Publications | |||
| Procyanidin dimer A2 | Phenylacetic acid | in vitro (human) | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C8H8O2 | 136.052429498 | Publications | |||
| Procyanidin dimer B2 | Phenylacetic acid | in vitro (human) | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C8H8O2 | 136.052429498 | Publications | |||
| Caffeic acid | Phenylacetic acid | human | Not Available | Not Available | Not Available | Not Available | Not Available | C8H8O2 | 136.052429498 | Publications | |||
| Orange flavanones | Phenylacetic acid | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C8H8O2 | 136.052429498 | Detailed Intervention Studies | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available