precursor

Showing entry for 2,3-Dihydroxybenzoic acid

Identification

PhytoHub ID
PHUB000290
Name
2,3-Dihydroxybenzoic acid
Synonyms
  • o-Pyrocatechuic acid
CAS Number
Not Available
Average Mass
154.121
Monoisotopic Mass
154.026608673
Chemical Formula
C7H6O4
IUPAC Name
2,3-dihydroxy-benzoic acid
InChI Key
GLDQAMYCGOIJDV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
SMILES
OC(=O)C1=C(O)C(O)=CC=C1
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
6.88e+00 g/l
LogS (ALOGPS)
-1.35
LogP (ALOGPS)
1.42
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
77.76
Refractivity
37.275999999999996
Polarizability
13.702608454520156
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.335994161973777
pKa (strongest acidic)
2.5588607789007356
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra

Record IDSourceDescriptionView
OUF00014MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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