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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3186864
CHEMBL3186864
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H18O2

Additional synonyms for CHEMBL3186864 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCC(O)CO
Standard InChI InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3
Standard InChI Key AEIJTFQOBWATKX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3186864

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
146.2 146.1307 1.31 6 40.46 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.54 1.54 0 10 0.55

Structural Alerts

There are 3 structural alerts for CHEMBL3186864. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AEIJTFQOBWATKX-UHFFFAOYSA-N
PubChem SID: 144211336

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3186864



ACToR 1117-86-8
Brenda 128542
ChEBI 34056
ChemicalBook CB8747116
eMolecules 488797
EPA CompTox Dashboard DTXSID9036646
IBM Patent System ECFAD312268378E157475E370A2E6F16
KEGG Ligand C14273
LipidMaps LMFA05000089
MolPort MolPort-003-927-883
Nikkaji J103.154F
PubChem 14231
PubChem: Thomson Pharma 15297403
SureChEMBL SCHEMBL62856

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