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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL606971
CHEMBL606971
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H18NO

Additional synonyms for CHEMBL606971 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)CCCC(C)(C)N1[O]
Standard InChI InChI=1S/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3
Standard InChI Key QYTDEUPAUMOIOP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL606971

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
156.3 156.1388 1.9 0 23.14 NEUTRAL


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
- 5.91 1.66 1.65 0 11 0.53

Structural Alerts

There are 1 structural alerts for CHEMBL606971. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QYTDEUPAUMOIOP-UHFFFAOYSA-N
Wikipedia TEMPO

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL606971



ACToR 125012-91-1 2564-83-2
ChEBI 32849
eMolecules 488845
EPA CompTox Dashboard DTXSID2073300
FDA SRS VQN7359ICQ
IBM Patent System C24A7EA86751A192F4E006E5F3DD625A C098E54E1FB6F3F5105D6BA9168476FF 7FF189B3A16BF95ADCDCF3CD907F2180
MolPort MolPort-000-150-712
Nikkaji J2.763.954B J100.807B
PubChem 2724126
PubChem: Thomson Pharma 15219324
SureChEMBL SCHEMBL6492
ZINC ZINC000095911108

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