acetic acid   Click here for help

GtoPdb Ligand ID: 1058

Synonyms: acetate | ethanoic acid
PDB Ligand
Compound class: Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 37.3
Molecular weight 60.02
XLogP -0.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)O
Isomeric SMILES CC(=O)O
InChI InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
InChI Key QTBSBXVTEAMEQO-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite
WHO Essential Medicine WHO Essential Medicines List (EML) (23rd List, 2023). Access PDF version.
Click to view more information about the WHO Model Lists of Essential Medicines.
IUPAC Name Click here for help
acetic acid
Synonyms Click here for help
acetate | ethanoic acid
Database Links Click here for help
Specialist databases
GPCRdb Ligand acetic acid
Other databases
BindingDB Ligand 50074329
CAS Registry No. 64-19-7
ChEBI CHEBI:15366
ChEMBL Ligand CHEMBL539
DrugBank Ligand DB03166
DrugCentral Ligand 4211
GtoPdb PubChem SID 135651422
LIPID MAPS LMFA01010002
PubChem CID 176
RCSB PDB Ligand ACY
Search Google for chemical match using the InChIKey QTBSBXVTEAMEQO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QTBSBXVTEAMEQO
UniChem Compound Search for chemical match using the InChIKey QTBSBXVTEAMEQO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey QTBSBXVTEAMEQO-UHFFFAOYSA-N
Wikipedia Acetic_acid