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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL220845
CHEMBL220845
Compound Name
ChEMBL Synonyms 4-Tert-Butylcatechol
Max Phase 0
Trade Names
Molecular Formula C10H14O2

Additional synonyms for CHEMBL220845 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1ccc(O)c(O)c1
Standard InChI InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H, ...
Download InChI
Standard InChI Key XESZUVZBAMCAEJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL220845

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
166.2 166.0994 2.75 1 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.92 - 2.61 2.6 1 12 0.63

Structural Alerts

There are 2 structural alerts for CHEMBL220845. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XESZUVZBAMCAEJ-UHFFFAOYSA-N
PubChem SID: 124890966 SID: 144210187 SID: 144213964 SID: 17388754 SID: 26753024 SID: 49675039
Wikipedia 4-tert-Butylcatechol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL220845



ACToR 98-29-3 27213-78-1
Brenda 3400 25538 36469 8456 69344 69330
eMolecules 475721
EPA CompTox Dashboard DTXSID5024687
FDA SRS 9A069144KR
IBM Patent System F5109714CBD38C0297BBAE3EFCF70F0C
Mcule MCULE-6988116335
MolPort MolPort-001-789-285
Nikkaji J21.591K
NMRShiftDB 20143239
PDBe EKZ
PubChem 7381
PubChem: Thomson Pharma 14748107
SureChEMBL SCHEMBL50705
ZINC ZINC000000388150

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