precursor
Showing entry for 2,4-Dihydroxybenzoic acid
Identification
- PhytoHub ID
- PHUB000291
- Name
- 2,4-Dihydroxybenzoic acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 154.121
- Monoisotopic Mass
- 154.026608673
- Chemical Formula
- C7H6O4
- IUPAC Name
- 2,4-dihydroxybenzoic acid
- InChI Key
- UIAFKZKHHVMJGS-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
- SMILES
OC(=O)C1=C(O)C=C(O)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.24e+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
- 13.797454597857723
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.764980976405366
- pKa (strongest acidic)
- 3.099538143862834
External Links
- PubChem
- 1491
- Chemistry Dashboard
- DTXSID0025074
- KNApSAcK
- C00033542
- Phenol-Explorer
- 431
- FooDB (Compounds)
- FDB000842
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Spectra
Record ID | Source | Description | View |
---|---|---|---|
JP007230 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
American cranberry | Fruit, Berries | Publications | Show |
Metabolism
No metabolism information available