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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2251334
CHEMBL2251334
Compound Name METALDEHYDE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H16O4

Additional synonyms for CHEMBL2251334 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1OC(C)OC(C)OC(C)O1
Standard InChI InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3
Standard InChI Key GKKDCARASOJPNG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2251334

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
176.2 176.1049 1.45 0 36.92 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.36 1.36 0 12 0.56

Structural Alerts

There are 1 structural alerts for CHEMBL2251334. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GKKDCARASOJPNG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2251334



ACToR 9002-91-9 37273-91-9 108-62-3
ChEBI 81931
eMolecules 719463
EPA CompTox Dashboard DTXSID1034715
IBM Patent System 0AB3E6FB9CBCEB305AF22F9E21C66245
KEGG Ligand C18744
MolPort MolPort-006-109-655
Nikkaji J2.423F
PubChem 61021
SureChEMBL SCHEMBL135215
ZINC ZINC000001851028

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