ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1476371
CHEMBL1476371
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H18O2

Additional synonyms for CHEMBL1476371 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(O)CCC(C)(C)O
Standard InChI InChI=1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3
Standard InChI Key ZWNMRZQYWRLGMM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1476371

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
146.2 146.1307 1.31 3 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
- - .76 .76 0 10 0.63

Structural Alerts

There are no structural alerts for CHEMBL1476371

Compound Cross References

ChemSpider ChemSpider:ZWNMRZQYWRLGMM-UHFFFAOYSA-N
PubChem SID: 144207479 SID: 17389379 SID: 49816672

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1476371



ACToR 110-03-2
ChemicalBook CB3335426
eMolecules 481768
EPA CompTox Dashboard DTXSID0026830
FDA SRS 3PNB2S8721
IBM Patent System 0676DA4FB16464C62B62CC089290920E
Mcule MCULE-8506631534
MolPort MolPort-001-766-667
Nikkaji J126.489C
PubChem 8031
PubChem: Thomson Pharma 15910616
SureChEMBL SCHEMBL37987
ZINC ZINC000002504411

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