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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3185639
CHEMBL3185639
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H20O2

Additional synonyms for CHEMBL3185639 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC(CC)(CO)CO
Standard InChI InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H ...
Download InChI
Standard InChI Key DSKYSDCYIODJPC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3185639

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
160.3 160.1463 1.56 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
- - 1.71 1.71 0 11 0.62

Structural Alerts

There are 1 structural alerts for CHEMBL3185639. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DSKYSDCYIODJPC-UHFFFAOYSA-N
PubChem SID: 144211504

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3185639



ACToR 115-84-4
eMolecules 481664
EPA CompTox Dashboard DTXSID8041400
FDA SRS 61P3KJ8K4Y
IBM Patent System 72E569FD78C7FA4CD5B14E902BE83624
MolPort MolPort-002-485-421
Nikkaji J5.274D
NMRShiftDB 20143615
PubChem 61038
PubChem: Thomson Pharma 15171022
SureChEMBL SCHEMBL21161
ZINC ZINC000001599309

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