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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3184439
CHEMBL3184439
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H8O

Additional synonyms for CHEMBL3184439 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1COC=CC1
Standard InChI InChI=1S/C5H8O/c1-2-4-6-5-3-1/h2,4H,1,3,5H2
Standard InChI Key BUDQDWGNQVEFAC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3184439

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
84.1 84.0575 1.31 0 9.23 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .47 .47 0 6 0.43

Structural Alerts

There are no structural alerts for CHEMBL3184439

Compound Cross References

ChemSpider ChemSpider:BUDQDWGNQVEFAC-UHFFFAOYSA-N
PubChem SID: 144211505

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3184439



ACToR 110-87-2 25512-65-6
ChemicalBook CB5324066
eMolecules 502336
EPA CompTox Dashboard DTXSID6041426
FDA SRS T6V9N71IHX
IBM Patent System CE08102D152EB2E2190C38F480A30902
Mcule MCULE-1260841717
MolPort MolPort-001-760-505
Nikkaji J43.463I
NMRShiftDB 10016163
PubChem 8080
PubChem: Thomson Pharma 15114421
SureChEMBL SCHEMBL9398 SCHEMBL16007902
ZINC ZINC000004726938

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