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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1452799
CHEMBL1452799
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H12O

Additional synonyms for CHEMBL1452799 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(C)(C)C
Standard InChI InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3
Standard InChI Key BZLVMXJERCGZMT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1452799

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
88.2 88.0888 1.43 0 9.23 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.3 1.3 0 6 0.43

Structural Alerts

There are no structural alerts for CHEMBL1452799

Compound Cross References

ChemSpider ChemSpider:BZLVMXJERCGZMT-UHFFFAOYSA-N
PubChem SID: 144208382 SID: 17389830

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1452799



ACToR 1634-04-4
Brenda 196860 169923 35047
ChEBI 27642
ChemicalBook CB2853178
eMolecules 476971
EPA CompTox Dashboard DTXSID3020833
FDA SRS 29I4YB3S89
Human Metabolome Database HMDB0061749
IBM Patent System EBBE41C1FC816BF89AF7B5A74E75B7B3
KEGG Ligand C11344
Mcule MCULE-5235179974
Metabolights MTBLC27642
MolPort MolPort-001-787-255
Nikkaji J27.142J
NMRShiftDB 10016680
PubChem 15413
PubChem: Thomson Pharma 15194197
SureChEMBL SCHEMBL6223
ZINC ZINC000000967772

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