ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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
BindinDB 16433
ChEBI 30776
eMolecules 483343
FDA SRS 1F8SN134MX
Human Metabolome Database HMDB00535
IBM Patent System DD64C385BE11A53C7992BD937ED970D0
IBM Patents US7041416 US5610317 US20050176727 WO2009098476A1 US20100183560 US20010034357 WO2004041475A1 US5439592 WO2002100826A2 US4266028 US20050276803 WO2010063965A2 US7465533 EP2078028A1 WO2005082326A1 US20030083406 WO2007075769A1 EP1259488A1 US5162531 US4488983 US20050009931 US20030153538 US5384076 EP1277783A1 EP1733725B1 US4299984 EP2061723B1 EP1392643A2 EP0741181A3 EP1668013A1 WO2005040345A2 US6908975 EP1167495A1 WO2003082999A1 WO2009012312A1 US5426111 US20090068266 US6608231 WO2001096437A1 US5484800 US7517988 US7803759 US6913629 WO2009049183A1 US20070253786 WO2007100726A2 US4282347 WO2005019169A2 WO2004063243A1 WO2010088527A2 WO2005103010A2 US20050202989 WO2010036871A1 US6693135 US6710085 EP0740525B1 US20020004159 US20070203221 US20090281112 US20030055279 US5932642 US20090156447 US5532359 WO2003033603A1 US20070077218 US5252648 WO2006126824A1 WO2007095617A1 US4273790 US4533491 WO2001077069A1 US20100222370 EP1709042A1 WO2002066487A1 EP1317454A2 US20090105338 WO2004026991A1 US20030194641 US20020037875 EP2155754A1 WO2005074891A1 WO2003102136A2 US20030236247 US20010010925 US7772430 US5032587 EP1430043A1 US20090012025 EP2094828A1 EP2083116A1 EP1204659A2 US4477440 EP0337819A1 US20070267609 WO2009123978A1 EP1960363A2 US20090318425 US20010053544 US6471973 US20060035981
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
spacer