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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL379652
CHEMBL379652
Compound Name 1,3-PROPANEDIOL
ChEMBL Synonyms 1,3-Propanediol
Max Phase 0
Trade Names
Molecular Formula C3H8O2

Additional synonyms for CHEMBL379652 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCCO
Standard InChI InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
Standard InChI Key YPFDHNVEDLHUCE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL379652

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
76.1 76.0524 -0.84 2 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -1.09 -1.09 0 5 0.45

Structural Alerts

There are no structural alerts for CHEMBL379652

Compound Cross References

ChemSpider ChemSpider:YPFDHNVEDLHUCE-UHFFFAOYSA-N
PubChem SID: 144211067
Wikipedia 1,3-Propanediol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL379652



ACToR 504-63-2
Brenda 90129 44730 3664 2925 43125
ChEBI 16109
DrugBank DB02774
eMolecules 514561
EPA CompTox Dashboard DTXSID8041246
FDA SRS 5965N8W85T
KEGG Ligand C02457
Mcule MCULE-5166824786
Metabolights MTBLC16109
MolPort MolPort-000-872-090
Nikkaji J2.606I
NMRShiftDB 10016663
PDBe PDO
PubChem 10442
PubChem: Thomson Pharma 15461782
Rhea 16109
SureChEMBL SCHEMBL15135
ZINC ZINC000001529437

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