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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL132474
CHEMBL132474
Compound Name UNDECANE
ChEMBL Synonyms Undecane | N-Undecane
Max Phase 0
Trade Names
Molecular Formula C11H24

Additional synonyms for CHEMBL132474 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCC
Standard InChI InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
Standard InChI Key RSJKGSCJYJTIGS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL132474

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
156.3 156.1878 5.39 8 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
- - 6.31 6.31 0 11 0.41

Structural Alerts

There are 9 structural alerts for CHEMBL132474. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RSJKGSCJYJTIGS-UHFFFAOYSA-N
PubChem SID: 144210396
Wikipedia Undecane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL132474



ACToR 61193-21-3 1120-21-4
Brenda 13362
ChEBI 46342
eMolecules 508532
EPA CompTox Dashboard DTXSID9021689
FDA SRS JV0QT00NUE
Human Metabolome Database HMDB31445
IBM Patent System B44119ADBCB7CB3729D30E9C32E5A746
LipidMaps LMFA11000591
Mcule MCULE-7319807036
Nikkaji J1.759K
NMRShiftDB 20031904
PDBe UND
PubChem 14257
PubChem: Thomson Pharma 15321692
SureChEMBL SCHEMBL25023
ZINC ZINC000001693211

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