ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3185272
CHEMBL3185272
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H8O4

Additional synonyms for CHEMBL3185272 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1OC(=O)C(C)OC1=O
Standard InChI InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3
Standard InChI Key JJTUDXZGHPGLLC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3185272

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
144.1 144.0423 -0.14 0 52.6 -


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
- - -1.42 -1.42 0 10 0.44

Structural Alerts

There are 1 structural alerts for CHEMBL3185272. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JJTUDXZGHPGLLC-UHFFFAOYSA-N
PubChem SID: 144212481

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3185272



ACToR 26680-10-4 13167-47-0 95-96-5 116559-43-4
eMolecules 496271
EPA CompTox Dashboard DTXSID7041253
IBM Patent System 84FBD1B14AE5F3470004F53394706FAC
Mcule MCULE-6297836419
MolPort MolPort-001-783-272
Nikkaji J4.715E
NMRShiftDB 20055564
PubChem 7272
PubChem: Thomson Pharma 15146754 15146780
SureChEMBL SCHEMBL15034

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