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
MOLSDF3D-SDFPDBSMILESInChI View 3D 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
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra

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

Food Sources

NameGroup
American cranberryFruit, Berries PublicationsShow

Metabolism

No metabolism information available

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