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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL135694
CHEMBL135694
Compound Name TRIDECANE
ChEMBL Synonyms Tridecane
Max Phase 0
Trade Names
Molecular Formula C13H28

Additional synonyms for CHEMBL135694 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCCC
Standard InChI InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3
Standard InChI Key IIYFAKIEWZDVMP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL135694

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
184.4 184.2191 5.32 10 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
- - 7.33 7.33 0 13 0.4

Structural Alerts

There are 9 structural alerts for CHEMBL135694. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IIYFAKIEWZDVMP-UHFFFAOYSA-N
PubChem SID: 144213360
Wikipedia Tridecane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL135694



ACToR 629-50-5
ChEBI 35998
ChemicalBook CB3232426
eMolecules 497129
EPA CompTox Dashboard DTXSID6027266
FDA SRS A3LZF0L939
Human Metabolome Database HMDB0034284
IBM Patent System 0EEB452DDD58FED62484B661E31FA8E9
KEGG Ligand C13834
LipidMaps LMFA11000001
Mcule MCULE-7749861366
Metabolights MTBLC35998
MolPort MolPort-003-933-018
Nikkaji J525H
NMRShiftDB 30000181
PDBe TRD
PubChem 12388
PubChem: Thomson Pharma 14748419
SureChEMBL SCHEMBL33647
ZINC ZINC000001693738

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