ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL320358
CHEMBL320358
Compound Name HEPTANOATE
ChEMBL Synonyms Heptanoic Acid Anion | Heptanoic Acid | Heptanoate
Max Phase 0
Trade Names
Molecular Formula C7H14O2

Additional synonyms for CHEMBL320358 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCC(=O)O
Standard InChI InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
Standard InChI Key MNWFXJYAOYHMED-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL320358

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
130.2 130.0994 2.29 5 37.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 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 - 2.23 -.36 0 9 0.58

Structural Alerts

There are 3 structural alerts for CHEMBL320358. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MNWFXJYAOYHMED-UHFFFAOYSA-N
PubChem SID: 144209028 SID: 144210660 SID: 17389663
Wikipedia Heptanoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL320358



ACToR 7563-37-3 68937-74-6 111-14-8
Brenda 137282 4648 2144
ChEBI 45571
DrugBank DB02938
eMolecules 482229
EPA CompTox Dashboard DTXSID2021600
FDA SRS THE3YNP39D
Human Metabolome Database HMDB0000666
IBM Patent System 44CD26CCC1FE3F5CBBEF32AD5F27B8AA
KEGG Ligand C17714
LipidMaps LMFA01010007
Mcule MCULE-1489137568
Metabolights MTBLC45571
MolPort MolPort-001-780-041
Nikkaji J1.985B
NMRShiftDB 10008718
PDBe SHV
PubChem 8094
PubChem: Thomson Pharma 15140960
SureChEMBL SCHEMBL3564
ZINC ZINC000001577199

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