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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1172910
CHEMBL1172910
Compound Name HEPTADECANOIC ACID
ChEMBL Synonyms Heptadecanoic Acid
Max Phase 0
Trade Names
Molecular Formula C17H34O2

Additional synonyms for CHEMBL1172910 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCCCCCCC(=O)O
Standard InChI InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 ...
Download InChI
Standard InChI Key KEMQGTRYUADPNZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1172910

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
270.5 270.2559 6.85 15 37.29 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.78 - 7.32 4.73 0 19 0.33

Structural Alerts

There are 9 structural alerts for CHEMBL1172910. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KEMQGTRYUADPNZ-UHFFFAOYSA-N
PubChem SID: 144209748
Wikipedia Heptadecanoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1172910



ACToR 506-12-7 28829-31-4 37231-04-2 68424-37-3 67701-03-5 1338-46-1
Brenda 34623
ChEBI 32365
eMolecules 516355
EPA CompTox Dashboard DTXSID5021596
FDA SRS V987Y9OZ8L
Human Metabolome Database HMDB0002259
IBM Patent System F497A403D798E01EF4C937BE569A0430
LipidMaps LMFA01010017
Mcule MCULE-9357391090
Metabolights MTBLC32365
MolPort MolPort-003-935-603
Nikkaji J43.341A
PubChem 10465
PubChem: Thomson Pharma 15197377
SureChEMBL SCHEMBL5941
ZINC ZINC000024805047

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