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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1410743
CHEMBL1410743
Compound Name PARALDEHYDE
ChEMBL Synonyms PARAL | PARACETALDEHYDE | PARALDEHYDE
Max Phase 4 (Approved)
Trade Names PARAL
Molecular Formula C6H12O3

Additional synonyms for CHEMBL1410743 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1OC(C)OC(C)O1
Standard InChI InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
Standard InChI Key SQYNKIJPMDEDEG-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1410743

Molecule Features

CHEMBL1410743 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
EpilepsyD004827EFO:0000474epilepsy3ClinicalTrials

Clinical Data

ClinicalTrials.gov PARALDEHYDE
The Cochrane Collaboration PARALDEHYDE

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
132.2 132.0786 1.09 0 27.69 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.02 1.02 0 9 0.49

Structural Alerts

There are 1 structural alerts for CHEMBL1410743. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CC - Aldehydes and derivatives
N05CC05 - paraldehyde

ChemSpider ChemSpider:SQYNKIJPMDEDEG-UHFFFAOYSA-N
PubChem SID: 144205161 SID: 144211616 SID: 170465660 SID: 29215288 SID: 50109849
Wikipedia Paraldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1410743



ACToR 1499-02-1 123-63-7
Brenda 94656
ChEBI 27909
ChemicalBook CB2716567
DrugBank DB09117
DrugCentral 2058
eMolecules 530378
EPA CompTox Dashboard DTXSID9023419
Human Metabolome Database HMDB0032456
IBM Patent System 817957942893F8342CE1FBF83BBF80D6
KEGG Ligand C07834
Nikkaji J5.543C
NMRShiftDB 30096238
PubChem 31264
PubChem: Thomson Pharma 15297255
SureChEMBL SCHEMBL22870
ZINC ZINC000000001886

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