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COCONUT Compound

acetic acid

CNP0495539.0 · C2H4O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Nameacetic acid
IUPAC Nameacetic acid
COCONUT IDCNP0495539.0
CAS64-19-7, 285977-76-6, 68475-71-8, 57745-60-5, 63459-47-2, 79562-15-5, 546-67-8, 77671-22-8, 158461-04-2, 2887-46-9
InChIKeyQTBSBXVTEAMEQO-UHFFFAOYSA-N
InChIInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
SMILESCC(=O)O

Properties

Molecular FormulaC2H4O2
Molecular Weight60.05
Exact Mass60.02113
Log P (ALogP)0.09
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.43
NP-likeness0.47

Classification

NP PathwayAmino acids and Peptides
NP SuperclassSmall peptides
NP ClassAminoacids
Chemical SuperclassOrganic acids and derivatives
Chemical ClassCarboxylic acids and derivatives
Chemical SubclassCarboxylic acids

Reported in GR-MAPs Plants

Pelargonium graveolens as “Pelargonium graveolens” in COCONUT
Catharanthus roseus as “Catharanthus roseus” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (89)

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Showing 40 of 89. 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.