precursor

Showing entry for 3,4-Dihydroxyphenylglycol

Identification

PhytoHub ID
PHUB001669
Name
3,4-Dihydroxyphenylglycol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
170.164
Monoisotopic Mass
170.057908802
Chemical Formula
C8H10O4
IUPAC Name
4-(1,2-dihydroxyethyl)benzene-1,2-diol
InChI Key
MTVWFVDWRVYDOR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2
SMILES
OCC(O)C1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.67e+01 g/l
LogS (ALOGPS)
-1.01
LogP (ALOGPS)
-0.72
Hydrogen Acceptors
4
Hydrogen Donors
4
Rotatable Bond Count
2
Polar Surface Area
80.92
Refractivity
42.7982
Polarizability
16.594794387356284
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9774649407240963
pKa (strongest acidic)
9.20999409215474
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Benzenediols
Direct Parent Name
Catechols
Alternative Parent Names
["1,2-diols", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Aromatic alcohols", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Primary alcohols", "Secondary alcohols"]
External Descriptor Annotations
["a catechol", "catechols", "tetrol"]
Substituent Names
["1,2-diol", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alcohol", "Aromatic alcohol", "Aromatic homomonocyclic compound", "Catechol", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol", "Secondary alcohol"]

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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