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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3187281
CHEMBL3187281
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C3H6O2

Additional synonyms for CHEMBL3187281 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1COCO1
Standard InChI InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2
Standard InChI Key WNXJIVFYUVYPPR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3187281

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
74.1 74.0368 -0.01 0 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
- - -.45 -.45 0 5 0.4

Structural Alerts

There are no structural alerts for CHEMBL3187281

Compound Cross References

ChemSpider ChemSpider:WNXJIVFYUVYPPR-UHFFFAOYSA-N
PubChem SID: 144211010

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3187281



ACToR 646-06-0
ChEBI 87597
ChemicalBook CB5712494
eMolecules 486370
EPA CompTox Dashboard DTXSID4027284
FDA SRS Y57RBG19JL
Mcule MCULE-3967810235
MolPort MolPort-003-846-952
Nikkaji J1.719A
NMRShiftDB 10016048
PubChem 12586
PubChem: Thomson Pharma 15194152
SureChEMBL SCHEMBL23012
ZINC ZINC000002031535

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