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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3189076
CHEMBL3189076
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H20O2

Additional synonyms for CHEMBL3189076 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3189076

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
172.3 172.1463 2.62 5 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
- - 3.53 3.53 0 12 0.6

Structural Alerts

There are 3 structural alerts for CHEMBL3189076. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XINCECQTMHSORG-UHFFFAOYSA-N
PubChem SID: 144211937

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3189076



ACToR 659-70-1
ChEBI 31727
eMolecules 595545
EPA CompTox Dashboard DTXSID8044757
FDA SRS 16M1VA1FJY
Human Metabolome Database HMDB0030029
IBM Patent System 32C6B308CA64DFDA631480ACABE431B0
KEGG Ligand C12289
LipidMaps LMFA07010919
Mcule MCULE-9963100536
MolPort MolPort-003-959-962
Nikkaji J2.103B
NMRShiftDB 20201351
PubChem 12613
PubChem: Thomson Pharma 16459971
SureChEMBL SCHEMBL113763
ZINC ZINC000001693629

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