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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL348399
CHEMBL348399
Compound Name TERT-BUTYL HYDROPEROXIDE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H10O2

Additional synonyms for CHEMBL348399 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)OO
Standard InChI InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3
Standard InChI Key CIHOLLKRGTVIJN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL348399

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
90.1 90.0681 0.79 1 29.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.69 - 1.23 1.23 0 6 0.38

Structural Alerts

There are 8 structural alerts for CHEMBL348399. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CIHOLLKRGTVIJN-UHFFFAOYSA-N
PubChem SID: 144208036 SID: 17388707 SID: 17388708
Wikipedia Tert-Butyl_hydroperoxide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL348399



ACToR 75-91-2
Atlas tBHP
Brenda 157023 15982 212062 624 5218 32454
ChEBI 64090
eMolecules 487838
EPA CompTox Dashboard DTXSID9024693
FDA SRS 955VYL842B
IBM Patent System 558B1A1C21EA911778E7A28900662ABC
MolPort MolPort-003-927-408
Nikkaji J2.397C
PubChem 6410
PubChem: Thomson Pharma 15146342
SureChEMBL SCHEMBL20212
ZINC ZINC000008585869

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