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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1518369
CHEMBL1518369
Compound Name CUMENE HYDROPEROXIDE
ChEMBL Synonyms Cumene Hydroperoxide
Max Phase 0
Trade Names
Molecular Formula C9H12O2

Additional synonyms for CHEMBL1518369 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(OO)c1ccccc1
Standard InChI InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
Standard InChI Key YQHLDYVWEZKEOX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1518369

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
152.2 152.0837 2.41 2 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
12.17 - 2.22 2.22 1 11 0.52

Structural Alerts

There are 8 structural alerts for CHEMBL1518369. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YQHLDYVWEZKEOX-UHFFFAOYSA-N
PubChem SID: 144210603 SID: 17389088 SID: 26753098

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1518369



ACToR 79568-78-8 80-15-9
Brenda 814 107591 92973
ChEBI 78673
ChemicalBook CB7203705
eMolecules 491580
EPA CompTox Dashboard DTXSID3024869
FDA SRS PG7JD54X4I
IBM Patent System 47CCA4BD0796ADF88E00A04BF3AFE32F
Metabolights MTBLC78673
MolPort MolPort-003-928-520
Nikkaji J2.835E
PubChem 6629
PubChem: Thomson Pharma 15315440
SureChEMBL SCHEMBL15251
ZINC ZINC000008585911

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