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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1416448
CHEMBL1416448
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H8O

Additional synonyms for CHEMBL1416448 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1oc(C)cc1
Standard InChI InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
Standard InChI Key GSNUFIFRDBKVIE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1416448

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
96.1 96.0575 1.9 0 13.14 -


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
- - 1.83 1.83 1 7 0.48

Structural Alerts

There are no structural alerts for CHEMBL1416448

Compound Cross References

ChemSpider ChemSpider:GSNUFIFRDBKVIE-UHFFFAOYSA-N
PubChem SID: 144209670 SID: 17389562

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1416448



ACToR 625-86-5
ChEBI 89052
ChemicalBook CB2854009
eMolecules 485714
EPA CompTox Dashboard DTXSID7022093
FDA SRS DR5HL9OJ7Y
Human Metabolome Database HMDB0033182
IBM Patent System 086AECD2A4BAD4FC2379EF10C5634B4C
Mcule MCULE-2776549830
MolPort MolPort-016-633-152
Nikkaji J45.569E
NMRShiftDB 20051739
PubChem 12266
PubChem: Thomson Pharma 15146356
SureChEMBL SCHEMBL31103
ZINC ZINC000001693339

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