precursor

Showing entry for 4-Vinylphenol

Identification

PhytoHub ID
PHUB000548
Name
4-Vinylphenol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
120.151
Monoisotopic Mass
120.057514878
Chemical Formula
C8H8O
IUPAC Name
4-ethenylphenol
InChI Key
FUGYGGDSWSUORM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2
SMILES
OC1=CC=C(C=C)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.40e+00 g/l
LogS (ALOGPS)
-1.16
LogP (ALOGPS)
2.07
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
37.7252
Polarizability
13.150421702857809
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.9454925385022825
pKa (strongest acidic)
9.564744411272942
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Styrenes
Direct Parent Name
Styrenes
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Hydrocarbon derivatives", "Organooxygen compounds"]
External Descriptor Annotations
["a small molecule", "phenols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Styrene"]

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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