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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14227
CHEMBL14227
Compound Name BUTANOIC ACID
ChEMBL Synonyms Butanoic acid
Max Phase 0
Trade Names
Molecular Formula C4H8O2

Additional synonyms for CHEMBL14227 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(=O)O
Standard InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
Standard InChI Key FERIUCNNQQJTOY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL14227

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
88.1 88.0524 0.92 2 37.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.76 - .7 -1.91 0 6 0.55

Structural Alerts

There are no structural alerts for CHEMBL14227

Compound Cross References

ChemSpider ChemSpider:FERIUCNNQQJTOY-UHFFFAOYSA-N
PubChem SID: 144209580 SID: 144210484
Wikipedia Butyric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14227



ACToR 107-92-6
Atlas butyrate
BindingDB 26109
Brenda 38021 7413 683 1556 462 3528 106655
ChEBI 30772
DrugBank DB03568
eMolecules 487089
EPA CompTox Dashboard DTXSID8021515
FDA SRS 40UIR9Q29H
Guide to Pharmacology 1059
Human Metabolome Database HMDB0000039
IBM Patent System 3F1B17FA604EE4EFE05DB3D10450933C
KEGG Ligand C00246
LipidMaps LMFA01010004
Mcule MCULE-4116382006
Metabolights MTBLC30772
MolPort MolPort-001-769-669
Nikkaji J4.068A
NMRShiftDB 10008029
PDBe BUA
PubChem 264
PubChem: Thomson Pharma 15363437
SureChEMBL SCHEMBL2503
ZINC ZINC000000895132

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