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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL234926
CHEMBL234926
Compound Name ALLYL ALCOHOL
ChEMBL Synonyms Allyl Alcohol
Max Phase 0
Trade Names
Molecular Formula C3H6O

Additional synonyms for CHEMBL234926 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCC=C
Standard InChI InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
Standard InChI Key XXROGKLTLUQVRX-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • Gene Expression Atlas Compounds
  • Open TG-GATEs
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL234926

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
58.1 58.0419 0.16 1 20.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .13 .13 0 4 0.43

Structural Alerts

There are 3 structural alerts for CHEMBL234926. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XXROGKLTLUQVRX-UHFFFAOYSA-N
PubChem SID: 144207398 SID: 144213815 SID: 17390057
Wikipedia Allyl_alcohol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL234926



ACToR 107-18-6 62309-52-8
Atlas allyl alcohol
Brenda 3612 32952 28106 16562 43197 19949 46375 48282
ChEBI 16605
eMolecules 476222
EPA CompTox Dashboard DTXSID8020044
FDA SRS 3W678R12M0
Human Metabolome Database HMDB0031652
IBM Patent System C7EBE81A5F425038597A0E5253E1690D 086E47236D3AA0E65E29F06E24A82D77 8275BA6172A5938A25C580D9F54B2D82
KEGG Ligand C02001
Mcule MCULE-2145308838
Metabolights MTBLC16605
MolPort MolPort-001-779-684
Nikkaji J4.059B
NMRShiftDB 10008640
PDBe 5VQ
PubChem 7858
PubChem: Thomson Pharma 15146254
Rhea 16605
SureChEMBL SCHEMBL3782
ZINC ZINC000000901213

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