ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1215869
CHEMBL1215869
Compound Name PHYTANIC ACID
ChEMBL Synonyms Phytanic Acid
Max Phase 0
Trade Names
Molecular Formula C20H40O2

Additional synonyms for CHEMBL1215869 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(=O)O
Standard InChI InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-1 ...
Download InChI
Standard InChI Key RLCKHJSFHOZMDR-PWCSWUJKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1215869

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
312.5 312.3028 6.54 14 37.3 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.79 - 8.22 5.65 0 22 0.4

Structural Alerts

There are 2 structural alerts for CHEMBL1215869. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RLCKHJSFHOZMDR-PWCSWUJKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1215869



Brenda 104018
EPA CompTox Dashboard DTXSID50332848
Human Metabolome Database HMDB0062520
IBM Patent System D1EC8D29E52F62591CCC7B6D16523A57
LipidMaps LMPR0104010004
Nikkaji J1.665.743C
PubChem 468706
SureChEMBL SCHEMBL9452184

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