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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1162496
CHEMBL1162496
Compound Name 3-HYDROXYBUTANOATE
ChEMBL Synonyms 3-Hydroxybutanoate
Max Phase 0
Trade Names
Molecular Formula C4H8O3

Additional synonyms for CHEMBL1162496 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(O)CC(=O)O
Standard InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
Standard InChI Key WHBMMWSBFZVSSR-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL1162496

Alternate Forms of Compound in ChEMBL


CHEMBL1162496

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
104.1 104.0473 -0.25 2 57.53 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.36 - -.76 -3.81 0 7 0.51

Compound Cross References

ChemSpider ChemSpider:WHBMMWSBFZVSSR-UHFFFAOYSA-N
PubChem SID: 57264439
Wikipedia Beta-Hydroxybutyric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1162496



ACToR 300-85-6 26063-00-3
ChEBI 20067
eMolecules 484844
Human Metabolome Database HMDB00357
IBM Patent System B11576F2A397C1A92DAE8610039E5CD4
Mcule MCULE-3566732882
MolPort MolPort-003-927-028
Nikkaji J4.451B J507J
PubChem 441
PubChem: Thomson Pharma 15146414
SureChEMBL SCHEMBL2731

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