acetic acid   Click here for help

GtoPdb Ligand ID: 1058

Synonyms: acetate | ethanoic acid
PDB Ligand
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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 or derivative
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name Click here for help
acetic acid
Synonyms Click here for help
acetate | ethanoic acid
Database Links Click here for help
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
PubChem CID 176
RCSB PDB Ligand ACY
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Wikipedia Acetic_acid