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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

Structural Alerts

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

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

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
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 ZINC00388150

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