ethanol   

GtoPdb Ligand ID: 2299

Compound class: Metabolite or derivative
Comment: The US FDA granted approval for the use of an injectable formulation of ethanol (alcohol) in dextrose solution, but marketing has been discontinued.
2D Structure

2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Click here for structure editor
Physico-chemical Properties

Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 20.23
Molecular weight 46.04
XLogP -0.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey

SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES CCO
Isomeric SMILES CCO
InChI InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
InChI Key LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name
ethanol
Database Links
CAS Registry No. 64-17-5 (source: DrugBank)
ChEBI CHEBI:16236
ChEMBL Ligand CHEMBL545
DrugBank Ligand DB00898
DrugCentral Ligand 1076
GtoPdb PubChem SID 135651485
PubChem CID 702
RCSB PDB Ligand EOH
Search Google for chemical match using the InChIKey LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LFQSCWFLJHTTHZ
Search UniChem for chemical match using the InChIKey LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone LFQSCWFLJHTTHZ
Wikipedia Ethanol