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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1370164
CHEMBL1370164
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H4O3

Additional synonyms for CHEMBL1370164 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1CCC(=O)O1
Standard InChI InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2
Standard InChI Key RINCXYDBBGOEEQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1370164

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
100.1 100.016 -0.15 0 43.37 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.89 -.89 0 7 0.31

Structural Alerts

There are 9 structural alerts for CHEMBL1370164. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RINCXYDBBGOEEQ-UHFFFAOYSA-N
PubChem SID: 144208377 SID: 17389729 SID: 85148780

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1370164



ACToR 108-30-5 68412-02-2
Brenda 107294 145530 9274
ChEBI 36595
ChemicalBook CB5166246
eMolecules 480845
EPA CompTox Dashboard DTXSID7021287
FDA SRS 6RF4O17Z8J
Human Metabolome Database HMDB0032523
IBM Patent System FC8F94F210378D63860FEF1FAF45BF65
KEGG Ligand C19524
Mcule MCULE-1458819618
MolPort MolPort-000-871-978
Nikkaji J3.248D
NMRShiftDB 10008881
PubChem 7922
PubChem: Thomson Pharma 14940447
SureChEMBL SCHEMBL16123
ZINC ZINC000008681668

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