ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1359297
CHEMBL1359297
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H14O

Additional synonyms for CHEMBL1359297 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)(C)OC
Standard InChI InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3
Standard InChI Key HVZJRWJGKQPSFL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1359297

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
102.2 102.1045 1.82 2 9.23 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.8 1.8 0 7 0.52

Structural Alerts

There are no structural alerts for CHEMBL1359297

Compound Cross References

ChemSpider ChemSpider:HVZJRWJGKQPSFL-UHFFFAOYSA-N
PubChem SID: 144208352 SID: 17388716

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1359297



ACToR 994-05-8
Brenda 140718
ChemicalBook CB8442189
eMolecules 494534
EPA CompTox Dashboard DTXSID8024521
FDA SRS 94525J1AP8
IBM Patent System 97EAB41BDC05C04BD10C00AF99760682
MolPort MolPort-002-476-780
Nikkaji J125.007H
PubChem 61247
PubChem: Thomson Pharma 15994943
SureChEMBL SCHEMBL67637
ZINC ZINC000001850912

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