ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL18407
CHEMBL18407
Compound Name OCTANAL
ChEMBL Synonyms Octanal
Max Phase 0
Trade Names
Molecular Formula C8H16O

Additional synonyms for CHEMBL18407 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCC=O
Standard InChI InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
Standard InChI Key NUJGJRNETVAIRJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL18407

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
128.2 128.1201 2.55 6 17.07 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.95 2.95 0 9 0.4

Structural Alerts

There are 12 structural alerts for CHEMBL18407. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NUJGJRNETVAIRJ-UHFFFAOYSA-N
PubChem SID: 144208613 SID: 144210655

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL18407



ACToR 124-13-0
BindingDB 50028817
Brenda 148224 32363 23852 17655 67096 6410 49933 12639 4938 837 144757
ChEBI 17935
ChemicalBook CB0225180
eMolecules 488975
EPA CompTox Dashboard DTXSID3021643
FDA SRS XGE9999H19
Human Metabolome Database HMDB0001140
IBM Patent System 7B880F06980ABA90F8EBBE91377095AC
KEGG Ligand C01545
LipidMaps LMFA06000028
Mcule MCULE-7111365457
Metabolights MTBLC17935
MolPort MolPort-001-783-783
Nikkaji J2.504F
NMRShiftDB 20031905
PDBe OYA
PubChem 454
PubChem: Thomson Pharma 14916039
Rhea 17935
SureChEMBL SCHEMBL28601 SCHEMBL15990705
ZINC ZINC000001529222

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