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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1162485
CHEMBL1162485
Compound Name 2-ETHYLHEXANOIC ACID
ChEMBL Synonyms Sodium 2-Ethylhexanoate | 2-Ethylhexanoate | 2-Ethylhexanoic Acid
Max Phase 0
Trade Names
Molecular Formula C8H16O2

Additional synonyms for CHEMBL1162485 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC(CC)C(=O)O
Standard InChI InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9, ...
Download InChI
Standard InChI Key OBETXYAYXDNJHR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1162485

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
144.2 144.115 2.75 5 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
4.82 - 2.58 .03 0 10 0.64

Structural Alerts

There are 1 structural alerts for CHEMBL1162485. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OBETXYAYXDNJHR-UHFFFAOYSA-N
PubChem SID: 144208604 SID: 144210428 SID: 17389335 SID: 85272316
Wikipedia 2-Ethylhexanoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1162485



ACToR 169150-26-9 149-57-5 61788-37-2 56006-48-5
Brenda 21461 104543 12307
ChEBI 89058
eMolecules 475139
EPA CompTox Dashboard DTXSID9025293
Human Metabolome Database HMDB0031230
IBM Patent System 8989565D3C771460E67C6D7382747879
LipidMaps LMFA01020087
Mcule MCULE-5686478683
MolPort MolPort-001-794-385
Nikkaji J36.965I
NMRShiftDB 20026348
PubChem 8697
PubChem: Thomson Pharma 15146761
SureChEMBL SCHEMBL25800

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