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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3187336
CHEMBL3187336
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H22O2

Additional synonyms for CHEMBL3187336 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCC(=O)OCC
Standard InChI InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2 ...
Download InChI
Standard InChI Key BYEVBITUADOIGY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3187336

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
186.3 186.162 3.3 8 26.3 -


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
- - 4.35 4.35 0 13 0.43

Structural Alerts

There are 8 structural alerts for CHEMBL3187336. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BYEVBITUADOIGY-UHFFFAOYSA-N
PubChem SID: 144212905

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3187336



ACToR 123-29-5
Brenda 119101
ChEBI 87501
eMolecules 478788
EPA CompTox Dashboard DTXSID1047651
FDA SRS KSH683S98J
Human Metabolome Database HMDB0040193
IBM Patent System 85862487D4322BA5C7BAC34774B024EE
LipidMaps LMFA07010878
Mcule MCULE-5309868306
Metabolights MTBLC87501
MolPort MolPort-003-925-939
Nikkaji J5.539E
PubChem 31251
PubChem: Thomson Pharma 15923362
SureChEMBL SCHEMBL5533
ZINC ZINC000001648317

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