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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3561873
CHEMBL3561873
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H8O2

Additional synonyms for CHEMBL3561873 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(O)C(=O)C
Standard InChI InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
Standard InChI Key ROWKJAVDOGWPAT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3561873

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
88.1 88.0524 -0.04 1 37.3 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
13.21 - -.3 -.3 0 6 0.49

Structural Alerts

There are 1 structural alerts for CHEMBL3561873. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ROWKJAVDOGWPAT-UHFFFAOYSA-N
PubChem SID: 144212835

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3561873



ACToR 513-86-0
Brenda 153718 144418 13089 32067 19978 96431 84132 91468 9545 43320 174989 105623 91469 1274
ChEBI 15688
ChemicalBook CB2492258
eMolecules 474408
EPA CompTox Dashboard DTXSID0024399
Human Metabolome Database HMDB0003243
IBM Patent System 5FD8ADD4FC5BEAAB4558FD3F738DFF31
KEGG Ligand C00466 C01769
LipidMaps LMFA12000020
Mcule MCULE-5374414264
Metabolights MTBLC15688
MolPort MolPort-001-785-644
Nikkaji J2.623I
NMRShiftDB 10008966
PubChem 179
PubChem: Thomson Pharma 16935283
Rhea 15688
SureChEMBL SCHEMBL42054

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