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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14021
CHEMBL14021
Compound Name PROPIONIC ACID
ChEMBL Synonyms E280 | Ethanecarboxylic acid | PROPIONIC ACID
Max Phase 2
Trade Names
Molecular Formula C3H6O2

Additional synonyms for CHEMBL14021 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(=O)O
Standard InChI InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
Standard InChI Key XBDQKXXYIPTUBI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL14021

Molecule Features

CHEMBL14021 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov PROPIONIC ACID
The Cochrane Collaboration PROPIONIC ACID

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
74.1 74.0368 0.46 1 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
4.79 - .19 -2.39 0 5 0.49

Structural Alerts

There are no structural alerts for CHEMBL14021

Compound Cross References

ChemSpider ChemSpider:XBDQKXXYIPTUBI-UHFFFAOYSA-N
PubChem SID: 251919690
Wikipedia Propanoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14021



ACToR 68937-68-8 784139-72-6 79-09-4
BindingDB 50082199
ChEBI 30768
DrugBank DB03766
eMolecules 475328
EPA CompTox Dashboard DTXSID8025961
FDA SRS JHU490RVYR
Guide to Pharmacology 1062
Human Metabolome Database HMDB00237
IBM Patent System 7635C01DFB18E723821AAD0642DEBA41
KEGG Ligand C00163
LipidMaps LMFA01010003
Mcule MCULE-2199051150
Metabolights MTBLC30768
MolPort MolPort-000-871-576
Nikkaji J1.963A
NMRShiftDB 7994
PDBe PPI
PubChem 1032
PubChem: Thomson Pharma 15194153
SureChEMBL SCHEMBL290
ZINC ZINC000006050663

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