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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1970005
CHEMBL1970005
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H20O2

Additional synonyms for CHEMBL1970005 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)C2CCC3(OCCO3)C1(C)C=C2
Standard InChI InChI=1S/C13H20O2/c1-11(2)10-4-6-12(11,3)13(7-5-10)14-8-9-15 ...
Download InChI
Standard InChI Key PUAQBSTWKFCNRV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1970005

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
208.3 208.1463 2.74 0 18.46 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.81 2.81 0 15 0.57

Structural Alerts

There are 1 structural alerts for CHEMBL1970005. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PUAQBSTWKFCNRV-UHFFFAOYSA-N
PubChem SID: 507883

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1970005



PubChem 376764

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