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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

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

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

Structural Alerts

There are no structural alerts for CHEMBL1162496

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
Brenda 129842 3600 21392 19980 31982 15740 19979 100484 44081 2777
ChEBI 20067
eMolecules 484844
Human Metabolome Database HMDB00357
IBM Patent System B11576F2A397C1A92DAE8610039E5CD4
LipidMaps LMFA01050005
Mcule MCULE-3566732882
Metabolights MTBLC20067
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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