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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL15939
CHEMBL15939
Compound Name HEXANE
ChEMBL Synonyms Hexane
Max Phase 0
Trade Names
Molecular Formula C6H14

Additional synonyms for CHEMBL15939 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCC
Standard InChI InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
Standard InChI Key VLKZOEOYAKHREP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL15939

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
86.2 86.1096 3.11 3 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.76 3.76 0 6 0.46

Structural Alerts

There are 2 structural alerts for CHEMBL15939. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VLKZOEOYAKHREP-UHFFFAOYSA-N
PubChem SID: 144207975
Wikipedia Hexane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL15939



ACToR 68476-44-8 110-54-3 68956-52-5 92112-69-1
Brenda 4254 14171
ChEBI 29021
eMolecules 481432
EPA CompTox Dashboard DTXSID0021917
FDA SRS 2DDG612ED8
Human Metabolome Database HMDB0029600
KEGG Ligand C11271
LipidMaps LMFA11000007
Mcule MCULE-3465692202
Nikkaji J1.977A
NMRShiftDB 10016353
PDBe HEX
PubChem 8058
PubChem: Thomson Pharma 15146320
SureChEMBL SCHEMBL399
ZINC ZINC000001532209

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