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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL30959
CHEMBL30959
Compound Name DODECANE
ChEMBL Synonyms Dodecane
Max Phase 0
Trade Names
Molecular Formula C12H26

Additional synonyms for CHEMBL30959 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCC
Standard InChI InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
Standard InChI Key SNRUBQQJIBEYMU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL30959

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
170.3 170.2035 5.85 9 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
- - 6.82 6.82 0 12 0.38

Structural Alerts

There are 9 structural alerts for CHEMBL30959. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SNRUBQQJIBEYMU-UHFFFAOYSA-N
PubChem SID: 144213920 SID: 29217770
Wikipedia Dodecane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL30959



ACToR 64771-71-7 112-40-3 129813-67-8 93685-81-5
Brenda 34753 49015
ChEBI 28817
eMolecules 495612
EPA CompTox Dashboard DTXSID0026913
FDA SRS 11A386X1QH
Human Metabolome Database HMDB0031444
IBM Patent System AC29790F32B7B1424D5D085482BA90B5
KEGG Ligand C08374
LipidMaps LMFA11000004
Mcule MCULE-3947157412
Metabolights MTBLC28817
MolPort MolPort-001-783-725
Nikkaji J1.995J
NMRShiftDB 30000180
PDBe D12
PubChem 8182
PubChem: Thomson Pharma 15321893
SureChEMBL SCHEMBL27754
ZINC ZINC000001531085

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