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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3187998
CHEMBL3187998
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H10O2

Additional synonyms for CHEMBL3187998 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(O)C#CC(C)O
Standard InChI InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3
Standard InChI Key KDOWHHULNTXTNS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3187998

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
114.1 114.0681 -0.25 0 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.8 - .8 .8 0 8 0.43

Structural Alerts

There are 1 structural alerts for CHEMBL3187998. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KDOWHHULNTXTNS-UHFFFAOYSA-N
PubChem SID: 144212053

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3187998



ACToR 3081-66-1 3031-66-1
eMolecules 491867
EPA CompTox Dashboard DTXSID3044910
IBM Patent System DFBCE6730AB2EE273BD1A5B02FD40524
MolPort MolPort-003-928-562
Nikkaji J49.444E
NMRShiftDB 10016650
PubChem 18198
PubChem: Thomson Pharma 16213870
SureChEMBL SCHEMBL66883

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