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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14184
CHEMBL14184
Compound Name HEXANOATE
ChEMBL Synonyms Caproic acid
Max Phase 0
Trade Names
Molecular Formula C6H12O2

Additional synonyms for CHEMBL14184 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCC(=O)O
Standard InChI InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
Standard InChI Key FUZZWVXGSFPDMH-UHFFFAOYSA-N

Structural Alerts

There are 2 structural alerts for CHEMBL14184. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL14184

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
116.2 116.0837 1.83 4 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 - 1.72 -.87 0 8 0.57

Compound Cross References

ChemSpider ChemSpider:FUZZWVXGSFPDMH-UHFFFAOYSA-N
PubChem SID: 144208715 SID: 144210724
Wikipedia Hexanoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14184



ACToR 67762-36-1 51109-46-7 142-62-1 68603-84-9
BindingDB 16433
ChEBI 30776
eMolecules 483343
EPA CompTox Dashboard DTXSID7021607
FDA SRS 1F8SN134MX
Human Metabolome Database HMDB00535
IBM Patent System DD64C385BE11A53C7992BD937ED970D0
KEGG Ligand C01585
Mcule MCULE-1671810139
MolPort MolPort-001-769-761
Nikkaji J2.546A
NMRShiftDB 10008717
PDBe 6NA
PubChem 8892
PubChem: Thomson Pharma 14915997
SureChEMBL SCHEMBL3867

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