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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1160509
CHEMBL1160509
Compound Name
ChEMBL Synonyms Octyl-Ammonium
Max Phase 0
Trade Names
Molecular Formula C8H19N

Additional synonyms for CHEMBL1160509 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCN
Standard InChI InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3
Standard InChI Key IOQPZZOEVPZRBK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1160509

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
129.3 129.1517 2.31 6 26.02 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.75 3.09 .19 0 9 0.55

Structural Alerts

There are 6 structural alerts for CHEMBL1160509. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IOQPZZOEVPZRBK-UHFFFAOYSA-N
PubChem SID: 144207250 SID: 17389592

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1160509



ACToR 111-86-4 68037-94-5
Brenda 12640 3830
ChEBI 7728
ChemicalBook CB1292556
eMolecules 529485
EPA CompTox Dashboard DTXSID8021939
FDA SRS SF0V8U4T67
IBM Patent System 7320E88845EA7F3B6D34F99F3C157A52
KEGG Ligand C01740
Mcule MCULE-6095227778
Metabolights MTBLC7728
MolPort MolPort-001-759-277
Nikkaji J5.115B
NMRShiftDB 10016938
PubChem 8143
PubChem: Thomson Pharma 14867254
SureChEMBL SCHEMBL25545
ZINC ZINC000001529275

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