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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1867438
CHEMBL1867438
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H22O4

Additional synonyms for CHEMBL1867438 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC(CC)COC(=O)c1ccccc1C(=O)O
Standard InChI InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13 ...
Download InChI
Standard InChI Key DJDSLBVSSOQSLW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1867438

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
278.3 278.1518 4.33 9 63.6 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.37 - 4.54 1.45 1 20 0.68

Structural Alerts

There are 3 structural alerts for CHEMBL1867438. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DJDSLBVSSOQSLW-UHFFFAOYSA-N
PubChem SID: 124889975 SID: 144214037 SID: 17388895 SID: 26752794

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1867438



ACToR 4376-20-9
Atlas mono-2-ethylhexyl phthalate Monoethylhexylphthalate
Brenda 12985 129837 151337 38909 43128 167144 13876
ChEBI 17243
eMolecules 31593094
EPA CompTox Dashboard DTXSID2025680
Human Metabolome Database HMDB0013248
IBM Patent System ACF65377F57D0547FF24FDBCEBE3794B
KEGG Ligand C03343
LINCS LSM-36855
MolPort MolPort-006-116-162
Nikkaji J28.572B
PubChem 20393
PubChem: Thomson Pharma 14799549
SureChEMBL SCHEMBL472689

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