Salicyluric acid
Showing entry for Salicyluric acid
Identification
- PhytoHub ID
- PHUB001581
- Name
- Salicyluric acid
- Systematic Name
- 2ʹ-hydroxyhippuric acid
- Synonyms
- 2-(2-hydroxybenzamido)acetic acid
- 2-Hydroxyhippuric acid
- 2ʹ-hydroxyhippuric acid
- N-(2-Hydroxybenzoyl)-glycine
- O-Hydroxyhippuric acid
- Salicyloylglycine
- CAS Number
- 487-54-7
- Average Mass
- 195.174
- Monoisotopic Mass
- 195.053157774
- Chemical Formula
- C9H9NO4
- IUPAC Name
- 2-[(2-hydroxyphenyl)formamido]acetic acid
- InChI Key
- ONJSZLXSECQROL-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
- SMILES
OC(=O)CNC(=O)C1=C(O)C=CC=C1
- Structure
Structure for Salicyluric acid
Calculated Properties
- Solubility (ALOGPS)
- 4.04e+00 g/l
- LogS (ALOGPS)
- -1.68
- LogP (ALOGPS)
- 0.51
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 3
- Polar Surface Area
- 86.63000000000001
- Refractivity
- 48.098600000000005
- Polarizability
- 18.374372739490095
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.8536860417511456
- pKa (strongest acidic)
- 3.2728802708317217
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Benzoic and hippuric acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzoic acids and derivatives
- Direct Parent Name
- Hippuric acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoyl derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "N-acyl-alpha amino acids", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Salicylamides", "Secondary carboxylic acid amides", "Vinylogous acids"]
- External Descriptor Annotations
- ["N-acyl-amino acid", "N-acylglycine"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alpha-amino acid or derivatives", "Aromatic homomonocyclic compound", "Benzoyl", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Carboxylic acid derivative", "Hippuric acid", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "N-acyl-alpha amino acid or derivatives", "N-acyl-alpha-amino acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol", "Salicylamide", "Salicylic acid or derivatives", "Secondary carboxylic acid amide", "Vinylogous acid"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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