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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL507046
CHEMBL507046
Compound Name
ChEMBL Synonyms Trans-4-Hydroxycrotonic Acid
Max Phase 0
Trade Names
Molecular Formula C4H6O3

Additional synonyms for CHEMBL507046 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC\C=C\C(=O)O
Standard InChI InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h1-2,5H,3H2,(H,6,7)/b2-1+
Standard InChI Key RMQJECWPWQIIPW-OWOJBTEDSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL507046

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
102.1 102.0317 -0.2 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
4.31 - -.52 -3.7 0 7 0.48

Structural Alerts

There are 3 structural alerts for CHEMBL507046. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RMQJECWPWQIIPW-OWOJBTEDSA-N
Wikipedia T-HCA

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL507046



ACToR 4013-24-5
eMolecules 1934263
Human Metabolome Database HMDB0003381
IBM Patent System EB26409D81BE31928D8E8992F9764534
LipidMaps LMFA01050398
MolPort MolPort-000-004-126
Nikkaji J549.025A
PubChem 6155526
PubChem: Thomson Pharma 123051498
SureChEMBL SCHEMBL60642
ZINC ZINC000003995631

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