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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3182933
CHEMBL3182933
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H12O3

Additional synonyms for CHEMBL3182933 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)CCC(=O)C
Standard InChI InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
Standard InChI Key GMEONFUTDYJSNV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3182933

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
144.2 144.0786 0.92 4 43.37 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .44 .44 0 10 0.55

Structural Alerts

There are 5 structural alerts for CHEMBL3182933. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GMEONFUTDYJSNV-UHFFFAOYSA-N
PubChem SID: 144212609

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3182933



ACToR 539-88-8
ChemicalBook CB8186889
eMolecules 479607
EPA CompTox Dashboard DTXSID8047058
FDA SRS 7BU24CSS2G
Human Metabolome Database HMDB0040433
IBM Patent System 87C5D529C8EEDC877BEDBE0EE2856F2F
Mcule MCULE-1970388037
MolPort MolPort-001-769-738
Nikkaji J1.595D
NMRShiftDB 20209193
PDBe BKQ
PubChem 10883
PubChem: Thomson Pharma 15237785
SureChEMBL SCHEMBL92709
ZINC ZINC000003860971

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