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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1162491
CHEMBL1162491
Compound Name OCTANEDIOATE
ChEMBL Synonyms Octanedioate
Max Phase 0
Trade Names
Molecular Formula C8H14O4

Additional synonyms for CHEMBL1162491 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCCCCCC(=O)O
Standard InChI InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10) ...
Download InChI
Standard InChI Key TYFQFVWCELRYAO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1162491

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
174.2 174.0892 1.5 7 74.6 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.46 - .69 -3.93 0 12 0.57

Structural Alerts

There are 6 structural alerts for CHEMBL1162491. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TYFQFVWCELRYAO-UHFFFAOYSA-N
PubChem SID: 144207729 SID: 26757429
Wikipedia Suberic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1162491



ACToR 68937-72-4 70248-25-8 505-48-6
Brenda 140818 44622
ChEBI 9300
ChemicalBook CB2775043
eMolecules 497225
EPA CompTox Dashboard DTXSID8021644
FDA SRS 6U7Y4M9C1H
Human Metabolome Database HMDB0000893
IBM Patent System 5FA66C9332EEDBE81EA35FA68048E460
KEGG Ligand C08278
LipidMaps LMFA01170001
Mcule MCULE-1380155289
Metabolights MTBLC9300
MolPort MolPort-001-759-311
Nikkaji J6.225A
PDBe OCE
PubChem 22494956 10457
PubChem: Thomson Pharma 15147207
SureChEMBL SCHEMBL3301
ZINC ZINC000001531046

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