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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3185887
CHEMBL3185887
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H22O

Additional synonyms for CHEMBL3185887 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCC1CCCC1=O
Standard InChI InChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10 ...
Download InChI
Standard InChI Key PJXHBTZLHITWFX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3185887

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
182.3 182.1671 4.06 6 17.07 -


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
- - 3.89 3.89 0 13 0.57

Structural Alerts

There are 6 structural alerts for CHEMBL3185887. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PJXHBTZLHITWFX-UHFFFAOYSA-N
PubChem SID: 144212240

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3185887



ACToR 129234-93-1 71607-27-7 137-03-1
eMolecules 884528
EPA CompTox Dashboard DTXSID8044547
IBM Patent System 6B4AA98C11F139FE71A591A47845138A
Mcule MCULE-6699941490
MolPort MolPort-001-766-718
Nikkaji J72.736I
PubChem 8710
PubChem: Thomson Pharma 14769660
SureChEMBL SCHEMBL115579

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