4-Ethylphenol
Showing entry for 4-Ethylphenol
Identification
- PhytoHub ID
- PHUB000540
- Name
- 4-Ethylphenol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 122.167
- Monoisotopic Mass
- 122.073164942
- Chemical Formula
- C8H10O
- IUPAC Name
- 4-ethylphenol
- InChI Key
- HXDOZKJGKXYMEW-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
- SMILES
CCC1=CC=C(O)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 6.15e+00 g/l
- LogS (ALOGPS)
- -1.30
- LogP (ALOGPS)
- 2.54
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 20.23
- Refractivity
- 37.6811
- Polarizability
- 13.859074566809536
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.43952216186662
- pKa (strongest acidic)
- 10.319334469148892
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 49584
- PubChem
- 31242
- Chemistry Dashboard
- DTXSID4021977
- KNApSAcK
- C00029528
- MetaboLights
- MTBLC49584
- Phenol-Explorer
- 707
- FooDB (Compounds)
- FDB000358
- PeakForestCompound
- 000419
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Miscellaneous phenolic acid metabolites
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Quercetin | Polyphenols | Flavonoids | Flavonols | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- 1-hydroxy-2-unsubstituted benzenoids
- Direct Parent Name
- 1-hydroxy-2-unsubstituted benzenoids
- Alternative Parent Names
- ["Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
- External Descriptor Annotations
- ["an aromatic compound", "phenols"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound"]
Spectra from Online Resources
Record ID | Source | Description | View |
---|---|---|---|
JP004033 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP008427 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP011067 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Food Phytochemical | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Quercetin | Acerola | Fruit, Tropical fruits | Publications | Show | |
Quercetin | American cranberry | Fruit, Berries | Publications | Show | |
Quercetin | Angelica | Herbs and Spices | Publications | Show | |
Quercetin | Apple | Fruit, Pomes | Publications | Show | |
Quercetin | Apple juice | Beverages, Non-alcoholic | Publications | Show | |
Quercetin | Black tea | Teas and herbal teas | Publications | Show | |
Quercetin | Blackberry | Fruit, Berries | Publications | Show | |
Quercetin | Broccoli | Vegetables, Cabbages | Publications | Show | |
Quercetin | Cherry tomato | Vegetables, Fruit vegetables | Publications | Show | |
Quercetin | European cranberry | Fruit, Berries | Publications | Show | |
Quercetin | Green tea | Teas and herbal teas | Publications | Show | |
Quercetin | Lettuce | Vegetables, Leaf vegetables | Publications | Show | |
Quercetin | Onion | Vegetables, Onion-family | Publications | Show | |
Quercetin | Orange juice | Beverages, Non-alcoholic | Publications | Show | |
Quercetin | Parsnip | Vegetables, Root vegetables | Publications | Show | |
Quercetin | Tomato | Vegetables, Fruit vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Quercetin | 4-Ethylphenol | human | plasma, urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C8H10O | 122.073164942 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
---|