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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL281071
CHEMBL281071
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H22O

Additional synonyms for CHEMBL281071 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1cccc(c1O)C(C)(C)C
Standard InChI InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7- ...
Download InChI
Standard InChI Key DKCPKDPYUFEZCP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL281071

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
206.3 206.1671 4.39 2 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.16 - 4.48 4.48 1 15 0.76

Structural Alerts

There are 1 structural alerts for CHEMBL281071. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DKCPKDPYUFEZCP-UHFFFAOYSA-N
PubChem SID: 144207640 SID: 144210411
Wikipedia 2,6-Di-tert-butylphenol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL281071



ACToR 128-39-2
BindingDB 50240431
ChEBI 131421
eMolecules 500238
EPA CompTox Dashboard DTXSID6027052
FDA SRS 21294V58PF
IBM Patent System 470E15382E68EB3AE1D96E7369CB49E7
Mcule MCULE-2011063202
MolPort MolPort-000-872-054
Nikkaji J101.683K
NMRShiftDB 10008750
PubChem 31405
PubChem: Thomson Pharma 14748816
SureChEMBL SCHEMBL38598
ZINC ZINC000001681254

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