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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1162486
CHEMBL1162486
Compound Name
ChEMBL Synonyms (S)-2-Ethylhexanoate
Max Phase 0
Trade Names
Molecular Formula C8H16O2

Additional synonyms for CHEMBL1162486 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC[C@H](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-ZETCQYMHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1162486

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 CHEMBL1162486. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OBETXYAYXDNJHR-ZETCQYMHSA-N
Wikipedia 2-Ethylhexanoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1162486



ACToR 72377-05-0
BindingDB 50412192
IBM Patent System B41BEBBE7E8A23108970E2F628E2C373
Nikkaji J56.591A
NMRShiftDB 20096526
PubChem 135309
PubChem: Thomson Pharma 16666643
SureChEMBL SCHEMBL282014
ZINC ZINC000001648303

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