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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
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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