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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1404017
CHEMBL1404017
Compound Name ISOBUTYRALDEHYDE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H8O

Additional synonyms for CHEMBL1404017 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C=O
Standard InChI InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
Standard InChI Key AMIMRNSIRUDHCM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1404017

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 0.84 1 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
- - .76 .76 0 5 0.42

Structural Alerts

There are 6 structural alerts for CHEMBL1404017. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AMIMRNSIRUDHCM-UHFFFAOYSA-N
PubChem SID: 144207222 SID: 17389658

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1404017



ACToR 78-84-2 26140-46-5
Brenda 75976 5980 48525 211574 1646 95784 6119 107325
ChEBI 48943
ChemicalBook CB8350684
eMolecules 490978
EPA CompTox Dashboard DTXSID9021635
FDA SRS C42E28168L
Human Metabolome Database HMDB0031243
IBM Patent System 2F8A020C9B4E9A006DEDE8A0B55D17CB
Mcule MCULE-3575731904
Metabolights MTBLC48943
MolPort MolPort-001-787-562
Nikkaji J1.483D
NMRShiftDB 10008678
PDBe 5OZ
PubChem 6561
PubChem: Thomson Pharma 15090775
Rhea 48943
SureChEMBL SCHEMBL2996
ZINC ZINC000001866952

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