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COCONUT Compound

Hydroxyacetone

CNP0487266.0 · C3H6O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameHydroxyacetone
IUPAC Name1-hydroxypropan-2-one
COCONUT IDCNP0487266.0
CAS116-09-6
InChIKeyXLSMFKSTNGKWQX-UHFFFAOYSA-N
InChIInChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
SMILESCC(=O)CO

Properties

Molecular FormulaC3H6O2
Molecular Weight74.08
Exact Mass74.03678
Log P (ALogP)-0.43
TPSA37.30
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.46
NP-likeness0.98

Classification

NP Pathway
NP Superclass
NP Class
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (12)

  1. 10.1006/JFCA.1997.0535
  2. 10.1007/S11306-016-1051-4
  3. 10.1016/J.CHROMA.2004.03.057
  4. 10.1021/JF60214A042
  5. 10.1021/JF801220B
  6. 10.1021/JF960191I
  7. 10.1021/jf60224a046
  8. 10.1038/MSB.2011.65
  9. 10.1038/NBT.2488
  10. 10.1080/00021369.1987.10868496
  11. 10.1128/JB.187.16.5782-5789.2005
  12. 10.1271/BBB1961.52.1053

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.