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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1344453
CHEMBL1344453
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H14

Additional synonyms for CHEMBL1344453 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C(C)C
Standard InChI InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3
Standard InChI Key ZFFMLCVRJBZUDZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1344453

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
86.2 86.1096 2.3 1 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.45 3.45 0 6 0.46

Structural Alerts

There are no structural alerts for CHEMBL1344453

Compound Cross References

ChemSpider ChemSpider:ZFFMLCVRJBZUDZ-UHFFFAOYSA-N
PubChem SID: 144207872 SID: 17389406

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1344453



ACToR 79-29-8
ChEBI 141560
ChemicalBook CB6122117
eMolecules 504414
EPA CompTox Dashboard DTXSID9025112
FDA SRS 68ISQ7A432
IBM Patent System 62767F22EB13250DE350C56B1874033D
Mcule MCULE-7887644548
MolPort MolPort-001-787-033
Nikkaji J4.230G
NMRShiftDB 10016358
PubChem 6589
PubChem: Thomson Pharma 15041204
SureChEMBL SCHEMBL23671
ZINC ZINC000001615316

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