2,3-Dihydroxybenzoic acid
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
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
External Links
- ChEBI
- 18026
- ChEBI
- 36654
- PubChem
- 19
- Chemistry Dashboard
- DTXSID70858712
- KNApSAcK
- C00002669
- MetaboLights
- MTBLC18026
- Phenol-Explorer
- 430
- FooDB (Compounds)
- FDB012200
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Spectra
| Record ID | Source | Description | View |
|---|---|---|---|
| OUF00014 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
Food Sources
No food source information available
Metabolism
No metabolism information available
2,3-Dihydroxybenzoic acid