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COCONUT Compound

3,4-Dihydroxybenzaldehyde

CNP0203672.0 · C7H6O3 · View on COCONUT ↗

2D Structure

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Identifiers

Name3,4-Dihydroxybenzaldehyde
IUPAC Name3,4-dihydroxybenzaldehyde
COCONUT IDCNP0203672.0
CAS139-85-5
InChIKeyIBGBGRVKPALMCQ-UHFFFAOYSA-N
InChIInChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
SMILESO=CC1=CC=C(O)C(O)=C1

Properties

Molecular FormulaC7H6O3
Molecular Weight138.12
Exact Mass138.03169
Log P (ALogP)0.91
TPSA57.53
H-Bond Donors / Acceptors2 / 3
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.45
NP-likeness1.10

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenolic acids (C6-C1)
NP ClassShikimic acids and derivatives
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Mentha piperita as “Mentha X piperita” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Chlorophytum brovillianum as “Chlorophytum borivilianum” in COCONUT
Commiphora wightii as “Commiphora mukul” in COCONUT

References (92)

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Showing 40 of 92. See all references on COCONUT.

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.