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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL45345
CHEMBL45345
Compound Name
ChEMBL Synonyms Pentan-2-one
Max Phase 0
Trade Names
Molecular Formula C5H10O

Additional synonyms for CHEMBL45345 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(=O)C
Standard InChI InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
Standard InChI Key XNLICIUVMPYHGG-UHFFFAOYSA-N

Structural Alerts

There are 2 structural alerts for CHEMBL45345. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL45345

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
86.1 86.0732 1.02 2 17.07 -


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
- - .98 .98 0 6 0.49

Compound Cross References

ChemSpider ChemSpider:XNLICIUVMPYHGG-UHFFFAOYSA-N
PubChem SID: 144208868 SID: 144213333
Wikipedia 2-Pentanone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL45345



ACToR 27154-67-2 107-87-9
ChEBI 16472
eMolecules 509150
FDA SRS I97392I10V
Human Metabolome Database HMDB34235
IBM Patent System 40E9192151046C77AB424B5C69FF75E4
KEGG Ligand C01949
MolPort MolPort-001-783-786
Nikkaji J5.065B
NMRShiftDB 10016750
PDBe PNH
PubChem 7895
PubChem: Thomson Pharma 14747358
SureChEMBL SCHEMBL10577
ZINC ZINC00901192

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