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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL108436
CHEMBL108436
Compound Name NONANOATE
ChEMBL Synonyms Nonanoic Acid Anion | Nonanoic Acid
Max Phase 0
Trade Names
Molecular Formula C9H18O2

Additional synonyms for CHEMBL108436 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCC(=O)O
Standard InChI InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,1 ...
Download InChI
Standard InChI Key FBUKVWPVBMHYJY-UHFFFAOYSA-N

Sources

  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL108436

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
158.2 158.1307 2.82 7 37.3 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.78 - 3.25 .66 0 11 0.58

Structural Alerts

There are 6 structural alerts for CHEMBL108436. To view alerts please click here.

Compound Cross References

HRAC Z - UNKNOWN
Z4 - OTHER
Z414 - PELARGONIC ACID
ChemSpider ChemSpider:FBUKVWPVBMHYJY-UHFFFAOYSA-N
PubChem SID: 144209624 SID: 144210342 SID: 26757747 SID: 47193679

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL108436



ACToR 112-05-0 58253-02-4
Brenda 15888 156168 63267 121932
ChEBI 29019
ChemicalBook CB9203118
eMolecules 529934
EPA CompTox Dashboard DTXSID3021641
FDA SRS 97SEH7577T
Human Metabolome Database HMDB0000847
IBM Patent System 38D888A6E8BBBDFEC2D1171C826A2CC7
KEGG Ligand C01601
LipidMaps LMFA01010009
Mcule MCULE-4736597375
Metabolights MTBLC29019
MolPort MolPort-000-881-522
Nikkaji J1.991G
NMRShiftDB 10008934
PDBe KNA
PubChem 8158
PubChem: Thomson Pharma 15170990
SureChEMBL SCHEMBL21966
ZINC ZINC000001529234

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