Identification

PhytoHub ID
PHUB000308
Name
Gentisic acid
Systematic Name
2,5-dihydroxybenzoic acid
Synonyms
  • 2,5-Dihydroxybenzoic acid
  • 5-Hydroxy-salicylic acid
  • hydroquinone carboxylic acid
CAS Number
490-79-9
Average Mass
154.121
Monoisotopic Mass
154.026608673
Chemical Formula
C7H6O4
IUPAC Name
2,5-dihydroxybenzoic acid
InChI Key
WXTMDXOMEHJXQO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
SMILES
OC(=O)C1=C(O)C=CC(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.23e+01 g/l
LogS (ALOGPS)
-1.10
LogP (ALOGPS)
1.23
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
77.76
Refractivity
37.275999999999996
Polarizability
13.769996529353268
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.9344305698921325
pKa (strongest acidic)
2.528177670281407
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Benzoic and hippuric acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzoic acids and derivatives
Direct Parent Name
Hydroxybenzoic acid derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Hydroquinones", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds", "Salicylic acids", "Vinylogous acids"]
External Descriptor Annotations
["dihydroxybenzoic acid"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Dihydroxybenzoic acid", "Hydrocarbon derivative", "Hydroquinone", "Hydroxybenzoic acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Salicylic acid", "Salicylic acid or derivatives", "Vinylogous acid"]

Spectra

Record IDSourceDescriptionView
GLS00108MassBankEI-B Spectrum - -, unspecifiedView Spectra
JP010785MassBankEI-B Spectrum - -, [M]+*View Spectra
KO000574MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO000575MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO000576MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO000577MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO000578MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
OUF00239MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR100383MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100832MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS095201ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS095207ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS095208ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS095209ReSpectN/A Spectrum - 30, [M-H]-View Spectra
WA000502MassBankLC-ESI-Q Spectrum - -, unspecifiedView Spectra
WA000503MassBankLC-ESI-Q Spectrum - -, unspecifiedView Spectra
WA000504MassBankLC-ESI-Q Spectrum - -, unspecifiedView Spectra
WA000505MassBankLC-ESI-Q Spectrum - -, unspecifiedView Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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