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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL45315
CHEMBL45315
Compound Name
ChEMBL Synonyms Pentan-3-one
Max Phase 0
Trade Names
Molecular Formula C5H10O

Additional synonyms for CHEMBL45315 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL45315

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 1.23 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

Structural Alerts

There are 2 structural alerts for CHEMBL45315. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FDPIMTJIUBPUKL-UHFFFAOYSA-N
PubChem SID: 144207875 SID: 29217826
Wikipedia 3-Pentanone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL45315



ACToR 96-22-0
Brenda 12096 4765 44666 51623 170768
ChEBI 87755
eMolecules 475109
EPA CompTox Dashboard DTXSID6021820
FDA SRS 9SLZ98M9NK
IBM Patent System 0213F664F6FA60A51F27685B519D597F
LipidMaps LMFA12000001
Mcule MCULE-8236549739
Metabolights MTBLC87755
MolPort MolPort-001-770-065
Nikkaji J1.260.154I J4.718J
NMRShiftDB 10008778
PubChem 7288
PubChem: Thomson Pharma 14747357
SureChEMBL SCHEMBL42679
ZINC ZINC000001648158

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