ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3186027
CHEMBL3186027
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H20O2

Additional synonyms for CHEMBL3186027 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(CCCC(C)(C)O)CC=O
Standard InChI InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2 ...
Download InChI
Standard InChI Key WPFVBOQKRVRMJB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3186027

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
172.3 172.1463 2.15 6 37.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.65 1.65 0 12 0.62

Structural Alerts

There are 7 structural alerts for CHEMBL3186027. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WPFVBOQKRVRMJB-UHFFFAOYSA-N
PubChem SID: 144206234 SID: 144211491 SID: 225144317

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3186027



ACToR 107-75-5
ChEBI 53459
DrugBank DB14187
eMolecules 531256
EPA CompTox Dashboard DTXSID6042232
Guide to Pharmacology 2468
Human Metabolome Database HMDB0031739
IBM Patent System 209715D1223CF0033847F87201479F05
Mcule MCULE-5086680455
MolPort MolPort-001-791-921
Nikkaji J2.859B
PubChem 7888
PubChem: Thomson Pharma 15321928
SureChEMBL SCHEMBL94185

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