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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3188902
CHEMBL3188902
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H14O2

Additional synonyms for CHEMBL3188902 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(O)C#CC(C)(C)O
Standard InChI InChI=1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3
Standard InChI Key IHJUECRFYCQBMW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3188902

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
142.2 142.0994 0.53 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
12.91 - 1.62 1.62 0 10 0.48

Structural Alerts

There are 1 structural alerts for CHEMBL3188902. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IHJUECRFYCQBMW-UHFFFAOYSA-N
PubChem SID: 144208219

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3188902



ACToR 142-30-3
eMolecules 489532
EPA CompTox Dashboard DTXSID2027096
FDA SRS 22RR53U71W
IBM Patent System 6077A5603C53E72DE504F18956E61A8F
Mcule MCULE-9242973256
MolPort MolPort-001-786-098
Nikkaji J35.173C
NMRShiftDB 20142610
PubChem 8883
PubChem: Thomson Pharma 16142206
SureChEMBL SCHEMBL190199
ZINC ZINC000000109506

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