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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL268736
CHEMBL268736
Compound Name VALERIC ACID
ChEMBL Synonyms Pentanoic acid | Butane-1-carboxylic acid
Max Phase 0
Trade Names
Molecular Formula C5H10O2

Additional synonyms for CHEMBL268736 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC(=O)O
Standard InChI InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
Standard InChI Key NQPDZGIKBAWPEJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL268736

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
102.1 102.0681 1.37 3 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
4.78 - 1.21 -1.39 0 7 0.58

Structural Alerts

There are no structural alerts for CHEMBL268736

Compound Cross References

ChemSpider ChemSpider:NQPDZGIKBAWPEJ-UHFFFAOYSA-N
PubChem SID: 144208759 SID: 144213347 SID: 47193677
Wikipedia Valeric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL268736



ACToR 109-52-4
Brenda 4577 31679 1541 12653 101794 12618 2040
ChEBI 17418
DrugBank DB02406
eMolecules 478562
EPA CompTox Dashboard DTXSID7021655
FDA SRS GZK92PJM7B
Guide to Pharmacology 1061
Human Metabolome Database HMDB0000892
IBM Patent System 486C6AFD678521B2017573964296BF0F
KEGG Ligand C00803
LipidMaps LMFA01010005
Mcule MCULE-2333640078
Metabolights MTBLC17418
MolPort MolPort-001-780-113
Nikkaji J1.504K
NMRShiftDB 8237
PDBe LEA
PubChem 7991
PubChem: Thomson Pharma 14818108
SureChEMBL SCHEMBL5886
ZINC ZINC000031500905

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