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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL134994
CHEMBL134994
Compound Name HEXADECANE
ChEMBL Synonyms Hexadecane
Max Phase 0
Trade Names
Molecular Formula C16H34

Additional synonyms for CHEMBL134994 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCCCCCC
Standard InChI InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-1 ...
Download InChI
Standard InChI Key DCAYPVUWAIABOU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL134994

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
226.5 226.2661 6.49 13 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 8.86 8.86 0 16 0.31

Structural Alerts

There are 9 structural alerts for CHEMBL134994. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DCAYPVUWAIABOU-UHFFFAOYSA-N
PubChem SID: 144210803 SID: 26757549
Wikipedia Hexadecane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL134994



ACToR 544-76-3
Brenda 106722 32246
ChEBI 45296
eMolecules 495657
EPA CompTox Dashboard DTXSID0027195
FDA SRS F8Z00SHP6Q
Human Metabolome Database HMDB0033792
IBM Patent System F7C31F5B54A7FD80BF33DFCBE756F90A
LipidMaps LMFA11000577
Metabolights MTBLC45296
MolPort MolPort-001-779-919
Nikkaji J2.648D
NMRShiftDB 10026656
PDBe R16
PubChem 11006
PubChem: Thomson Pharma 14916871
SureChEMBL SCHEMBL22136
ZINC ZINC000038141452

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