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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL242080
CHEMBL242080
Compound Name E319
ChEMBL Synonyms E319
Max Phase 0
Trade Names
Molecular Formula C10H14O2

Additional synonyms for CHEMBL242080 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1cc(O)ccc1O
Standard InChI InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H, ...
Download InChI
Standard InChI Key BGNXCDMCOKJUMV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL242080

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
10.8 - 2.26 2.26 1 12 0.63

Structural Alerts

There are 4 structural alerts for CHEMBL242080. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BGNXCDMCOKJUMV-UHFFFAOYSA-N
PubChem SID: 104171088 SID: 144203557 SID: 144203558 SID: 144209507 SID: 144210401 SID: 17388706 SID: 17390000 SID: 26752804 SID: 4252498 SID: 50105455 SID: 71164
Wikipedia Tert-Butylhydroquinone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL242080



ACToR 1948-33-0 123477-69-0
BindingDB 50065387
Brenda 118992 170284 11366
ChEBI 78886
DrugBank DB07726
eMolecules 478837
EPA CompTox Dashboard DTXSID6020220
FDA SRS C12674942B
Human Metabolome Database HMDB0032062
IBM Patent System A7760691FEDCBB954F70F836F168B677
LINCS LSM-36677
Mcule MCULE-3339750019
MolPort MolPort-001-759-776
Nikkaji J2.135K
PDBe EYK
PubChem 16043
PubChem: Thomson Pharma 15194956
SureChEMBL SCHEMBL26745
ZINC ZINC000000388085

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