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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 2.4 0 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 0.58

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
ChemicalBook CB0415105
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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