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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL31637
CHEMBL31637
Compound Name
ChEMBL Synonyms 2-Ethylhexanol
Max Phase 0
Trade Names
Molecular Formula C8H18O

Additional synonyms for CHEMBL31637 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC(CC)CO
Standard InChI InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
Standard InChI Key YIWUKEYIRIRTPP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL31637

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
130.2 130.1358 2.66 5 20.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.72 2.72 0 9 0.61

Structural Alerts

There are 1 structural alerts for CHEMBL31637. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YIWUKEYIRIRTPP-UHFFFAOYSA-N
PubChem SID: 144209269 SID: 17389883 SID: 85272315
Wikipedia 2-Ethylhexanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL31637



ACToR 104-76-7 91994-92-2
Brenda 29381
ChEBI 16011
eMolecules 475765
EPA CompTox Dashboard DTXSID5020605
Human Metabolome Database HMDB31231
IBM Patent System 88097FA2BA4A0931B7F09A4752DE6828
KEGG Ligand C02498
LipidMaps LMFA05000703
Mcule MCULE-1768780358
Metabolights MTBLC16011
MolPort MolPort-001-787-201
Nikkaji J3.604H
NMRShiftDB 20096527
PubChem 7720
PubChem: Thomson Pharma 14967606
SureChEMBL SCHEMBL16324

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