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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL457299
CHEMBL457299
Compound Name ETHYLENE GLYCOL
ChEMBL Synonyms 1,2-Ethanediol | Ethylene Glycol | MACROGOL
Max Phase 4 (Approved)
Trade Names
Molecular Formula C2H6O2

Additional synonyms for CHEMBL457299 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCO
Standard InChI InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
Standard InChI Key LYCAIKOWRPUZTN-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Manually Added Drugs
  • PubChem BioAssays
  • Scientific Literature
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL457299

Molecule Features

CHEMBL457299 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov ETHYLENE GLYCOL
The Cochrane Collaboration ETHYLENE GLYCOL

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
62.1 62.0368 -0.9 1 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -1.36 -1.36 0 4 0.41

Structural Alerts

There are no structural alerts for CHEMBL457299

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A06 - DRUGS FOR CONSTIPATION
A06A - DRUGS FOR CONSTIPATION
A06AD - Osmotically acting laxatives
A06AD15 - macrogol

A - ALIMENTARY TRACT AND METABOLISM
A06 - DRUGS FOR CONSTIPATION
A06A - DRUGS FOR CONSTIPATION
A06AD - Osmotically acting laxatives
A06AD65 - macrogol, combinations

ChemSpider ChemSpider:LYCAIKOWRPUZTN-UHFFFAOYSA-N
PubChem SID: 144209236 SID: 144210954 SID: 17389886 SID: 85272555
Wikipedia Ethylene_glycol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL457299



ACToR 107-21-1 25322-68-3 37225-26-6
Brenda 9160 29991 3957 123754 1410 21240 174847 164335 121788 44184 93653
ChEBI 30742
eMolecules 475071
EPA CompTox Dashboard DTXSID8020597
FDA SRS FC72KVT52F
Human Metabolome Database HMDB0032262
KEGG Ligand C15588 C01380
Mcule MCULE-6366313128
Metabolights MTBLC30742
MolPort MolPort-000-872-014
Nikkaji J4.061D
NMRShiftDB 10005600
PDBe EDO
PubChem 174
PubChem: Thomson Pharma 15119591
Rhea 30742
SureChEMBL SCHEMBL3
ZINC ZINC000005224354

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/LYCAIKOWRPUZTN-UHFFFAOYSA-N spacer
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