Salicylic acid
precursor
Showing entry for Salicylic acid
Identification
- PhytoHub ID
- PHUB000312
- Name
- Salicylic acid
- Systematic Name
- Not Available
- Synonyms
- 2-Hydroxybenzoic acid
- o-Hydroxybenzoic acid
- CAS Number
- Not Available
- Average Mass
- 138.122
- Monoisotopic Mass
- 138.031694053
- Chemical Formula
- C7H6O3
- IUPAC Name
- 2-hydroxybenzoic acid
- InChI Key
- YGSDEFSMJLZEOE-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
- SMILES
OC(=O)C1=C(O)C=CC=C1
- Structure
Structure for Salicylic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.13e+01 g/l
- LogS (ALOGPS)
- -1.09
- LogP (ALOGPS)
- 1.96
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 57.53
- Refractivity
- 35.2951
- Polarizability
- 12.818982872075638
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.285929432184691
- pKa (strongest acidic)
- 2.7897391795725692
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 16914
- ChEBI
- 30762
- PubChem
- 338
- Chemistry Dashboard
- DTXSID7026368
- KNApSAcK
- C00000206
- MetaboLights
- MTBLC16914
- Phenol-Explorer
- 428
- Exposome Explorer
- 1487
- PeakForestCompound
- 000272
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzoic acids and derivatives
- Direct Parent Name
- Salicylic acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds", "Vinylogous acids"]
- External Descriptor Annotations
- ["monohydroxybenzoic acid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Salicylic acid", "Vinylogous acid"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP011792 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| KO001003 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
| KO001004 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
| KO001005 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
| KO001006 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
| KO001007 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
| PS095907 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS095908 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS095909 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
| WA000472 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
| WA000473 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
| WA000474 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
| WA000475 | MassBank | LC-ESI-Q Spectrum - -, unspecified | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| American cranberry | Fruit, Berries | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available