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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL607712
CHEMBL607712
Compound Name 4-HYDROXYPHENYLPYRUVIC ACID
ChEMBL Synonyms 4-Hydroxy-Phenylpyruvate | 4-Hydroxyphenylpyruvate
Max Phase 0
Trade Names
Molecular Formula C9H8O4

Additional synonyms for CHEMBL607712 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C(=O)Cc1ccc(O)cc1
Standard InChI InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H ...
Download InChI
Standard InChI Key KKADPXVIOXHVKN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL607712

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
180.2 180.0423 1.13 3 74.59 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.5 - -.51 -4.23 1 13 0.68

Structural Alerts

There are 7 structural alerts for CHEMBL607712. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KKADPXVIOXHVKN-UHFFFAOYSA-N
Wikipedia 4-Hydroxyphenylpyruvic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL607712



ACToR 9080-29-9 156-39-8
Brenda 156616 97341 5449 2815 111945 32546 9749 23163 195330 128530 34927 19964 43277 49502 108413 5482 3899 1805 423 25169
ChEBI 15999
DrugBank DB07718
eMolecules 478955
EPA CompTox Dashboard DTXSID80166017
FDA SRS 0YP1694WNQ
Guide to Pharmacology 6629
Human Metabolome Database HMDB0000707
IBM Patent System 92357CFEA4093A182CA3E4976AB6DBA6
KEGG Ligand C01179
Mcule MCULE-7014208403
Metabolights MTBLC15999
MolPort MolPort-001-792-014
Nikkaji J101.877I
PDBe ENO
PubChem 979
PubChem: Thomson Pharma 15120609
SureChEMBL SCHEMBL24157
ZINC ZINC000000895711

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