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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3186112
CHEMBL3186112
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H12O4

Additional synonyms for CHEMBL3186112 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCC(CO)(CO)CO
Standard InChI InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
Standard InChI Key WXZMFSXDPGVJKK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3186112

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
136.2 136.0736 -2.06 4 80.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.55 - -2.59 -2.59 0 9 0.36

Structural Alerts

There are no structural alerts for CHEMBL3186112

Compound Cross References

ChemSpider ChemSpider:WXZMFSXDPGVJKK-UHFFFAOYSA-N
PubChem SID: 144209119 SID: 144213878

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3186112



ACToR 115-77-5
ChEBI 134760
ChemicalBook CB7852888
DrugCentral 2085
eMolecules 490697
EPA CompTox Dashboard DTXSID2026943
FDA SRS SU420W1S6N
Human Metabolome Database HMDB0062269
IBM Patent System 7EAB4C3C21EC7B0638AC926D9FB53B3C
Mcule MCULE-7635228253
MolPort MolPort-001-779-760
Nikkaji J5.273F
NMRShiftDB 10005615
PDBe 3SY
PubChem 8285
PubChem: Thomson Pharma 14867291
SureChEMBL SCHEMBL15049
ZINC ZINC000000391843

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