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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1478334
CHEMBL1478334
Compound Name BUTANAL
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H8O

Additional synonyms for CHEMBL1478334 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC=O
Standard InChI InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
Standard InChI Key ZTQSAGDEMFDKMZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1478334

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
72.1 72.0575 0.99 2 17.07 -


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
- - .91 .91 0 5 0.44

Structural Alerts

There are 6 structural alerts for CHEMBL1478334. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZTQSAGDEMFDKMZ-UHFFFAOYSA-N
PubChem SID: 144209689 SID: 17389673

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1478334



ACToR 123-72-8
Brenda 13271 3828 9496 195299 499 2749 540 7451 32305
ChEBI 15743
ChemicalBook CB6852977
eMolecules 488346
EPA CompTox Dashboard DTXSID8021513
FDA SRS H21352682A
Human Metabolome Database HMDB0003543
KEGG Ligand C01412
Metabolights MTBLC15743
MolPort MolPort-001-783-782
Nikkaji J2.501A
NMRShiftDB 10008865
PubChem 261
PubChem: Thomson Pharma 14747321
Rhea 15743
SureChEMBL SCHEMBL807
ZINC ZINC000001529195

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