Identification

PhytoHub ID
PHUB000308
Name
Gentisic acid
Synonyms
  • 2,5-Dihydroxybenzoic acid
  • 5-Hydroxysalicylic acid
CAS Number
Not Available
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
37.276
Polarizability
13.777778121056379
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.934430569892133
pKa (strongest acidic)
2.5281776702814094
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

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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