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COCONUT Compound

Methyl 4-hydroxybenzoate

CNP0259416.0 · C8H8O3 · View on COCONUT ↗

2D Structure

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Identifiers

NameMethyl 4-hydroxybenzoate
IUPAC Namemethyl 4-hydroxybenzoate
COCONUT IDCNP0259416.0
CAS99-76-3
InChIKeyLXCFILQKKLGQFO-UHFFFAOYSA-N
InChIInChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
SMILESCOC(=O)C1=CC=C(O)C=C1

Properties

Molecular FormulaC8H8O3
Molecular Weight152.15
Exact Mass152.04734
Log P (ALogP)1.18
TPSA46.53
H-Bond Donors / Acceptors1 / 3
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.61
NP-likeness0.23

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenolic acids (C6-C1)
NP ClassSimple phenolic acids
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzoic acids and derivatives

Reported in GR-MAPs Plants

Andrographis paniculata as “Andrographis paniculata” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (100)

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  16. 10.1002/JPS.2600601232
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  33. 10.1016/S0031-9422(01)00197-2
  34. 10.1016/S0031-9422(01)00229-1
  35. 10.1016/S0031-9422(01)00278-3
  36. 10.1016/S0031-9422(02)00235-2
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  38. 10.1016/S0031-9422(97)00690-0
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  40. 10.1016/S0031-9422(98)80075-7

Showing 40 of 100. 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.