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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3185565
CHEMBL3185565
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H14O

Additional synonyms for CHEMBL3185565 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)OC(C)C
Standard InChI InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3
Standard InChI Key ZAFNJMIOTHYJRJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3185565

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
102.2 102.1045 1.82 2 9.23 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.75 1.75 0 7 0.52

Structural Alerts

There are no structural alerts for CHEMBL3185565

Compound Cross References

ChemSpider ChemSpider:ZAFNJMIOTHYJRJ-UHFFFAOYSA-N
PubChem SID: 144209749

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3185565



ACToR 108-20-3
Brenda 163874
ChemicalBook CB8852739
eMolecules 486432
EPA CompTox Dashboard DTXSID4021890
FDA SRS DO7Y998826
IBM Patent System E8CC8E22C9EB0922ED303B432F085278
Mcule MCULE-2250230766
MolPort MolPort-003-927-364
Nikkaji J5.069E
NMRShiftDB 10008643
PubChem 7914
PubChem: Thomson Pharma 15321134
SureChEMBL SCHEMBL1296
ZINC ZINC000002041093

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