ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1232411
CHEMBL1232411
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H10O2

Additional synonyms for CHEMBL1232411 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCCOC
Standard InChI InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3
Standard InChI Key XTHFKEDIFFGKHM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1232411

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
90.1 90.0681 0.28 3 18.46 -


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
- - -.21 -.21 0 6 0.46

Structural Alerts

There are 2 structural alerts for CHEMBL1232411. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XTHFKEDIFFGKHM-UHFFFAOYSA-N
PubChem SID: 144207618

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1232411



ACToR 110-71-4 24991-55-7
Brenda 42850 206551
ChEBI 42263
ChemicalBook CB9232185
DrugBank DB01749
eMolecules 492465
EPA CompTox Dashboard DTXSID0025286
FDA SRS GXS24JF5IW
Mcule MCULE-7572196731
MolPort MolPort-003-928-695
Nikkaji J5.099G
NMRShiftDB 10008639
PDBe DXE
PubChem 8071
PubChem: Thomson Pharma 15119661
SureChEMBL SCHEMBL1154
ZINC ZINC000001690289

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