Identification

PhytoHub ID
PHUB000291
Name
2,4-Dihydroxybenzoic acid
Systematic Name
Not Available
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
13.794682499188392
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.764980976405365
pKa (strongest acidic)
3.099538143862834
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
Hydroxybenzoic acid derivatives
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", "Resorcinols", "Salicylic acids", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Dihydroxybenzoic acid", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Resorcinol", "Salicylic acid", "Salicylic acid or derivatives", "Vinylogous acid"]

Spectra

Record IDSourceDescriptionView
JP007230MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

Metabolism

No metabolism information available

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