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
salicyclic 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

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

Taxonomy

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

Record IDSourceDescriptionView
JP011792MassBankEI-B Spectrum - -, [M]+*View Spectra
KO001003MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO001004MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO001005MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO001006MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO001007MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
PS095907ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS095908ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS095909ReSpectN/A Spectrum - 30, [M-H]-View Spectra
WA000472MassBankLC-ESI-Q Spectrum - -, unspecifiedView Spectra
WA000473MassBankLC-ESI-Q Spectrum - -, unspecifiedView Spectra
WA000474MassBankLC-ESI-Q Spectrum - -, unspecifiedView Spectra
WA000475MassBankLC-ESI-Q Spectrum - -, unspecifiedView Spectra

Food Sources

Metabolism

No metabolism information available

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