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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 2-Ethylhexanoate | 2-Ethylhexanoic Acid | Sodium 2-Ethylhexanoate
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

Structural Alerts

There are no structural alerts for CHEMBL1162485

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

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
ChEBI 89058
eMolecules 475139
Human Metabolome Database HMDB31230
IBM Patent System 8989565D3C771460E67C6D7382747879
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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