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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL592723
CHEMBL592723
Compound Name
ChEMBL Synonyms 1,1,3,3,-Tetramethoxypropane
Max Phase 0
Trade Names
Molecular Formula C7H16O4

Additional synonyms for CHEMBL592723 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(CC(OC)OC)OC
Standard InChI InChI=1S/C7H16O4/c1-8-6(9-2)5-7(10-3)11-4/h6-7H,5H2,1-4H3
Standard InChI Key XHTYQFMRBQUCPX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL592723

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
164.2 164.1049 0.61 6 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
- - .32 .32 0 11 0.54

Structural Alerts

There are 5 structural alerts for CHEMBL592723. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XHTYQFMRBQUCPX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL592723



ACToR 102-52-3
ChemicalBook CB8320988
eMolecules 478256
EPA CompTox Dashboard DTXSID4059255
FDA SRS GUB3D2SV2S
IBM Patent System FEC03DF39D658DFA1D02082273112AC1
Mcule MCULE-9199456270
MolPort MolPort-000-871-984
Nikkaji J150.146A
NMRShiftDB 20077720
PubChem 66019
PubChem: Thomson Pharma 15171074
SureChEMBL SCHEMBL9106
ZINC ZINC000000388062

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