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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1772
CHEMBL1772
Compound Name
ChEMBL Synonyms 2-(4-Hydroxyphenyl)Acetic Acid
Max Phase 0
Trade Names
Molecular Formula C8H8O3

Additional synonyms for CHEMBL1772 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)Cc1ccc(O)cc1
Standard InChI InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10 ...
Download InChI
Standard InChI Key XQXPVVBIMDBYFF-UHFFFAOYSA-N

Sources

  • Curated Drug Metabolism Pathways
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL1772

Metabolites for CHEMBL1772

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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
152.2 152.0473 1.25 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
4.5 - .69 -2.19 1 11 0.67

Structural Alerts

There are no structural alerts for CHEMBL1772

Compound Cross References

ChemSpider ChemSpider:XQXPVVBIMDBYFF-UHFFFAOYSA-N
PubChem SID: 47193702
Wikipedia 4-Hydroxyphenylacetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1772



ACToR 156-38-7
BindingDB 50339586
Brenda 49766 8425 48087 10446 5492 175167 198050 15905 1708
ChEBI 18101
eMolecules 521529
EPA CompTox Dashboard DTXSID5059745
FDA SRS 3J9SHG0RCN
Human Metabolome Database HMDB0000020
IBM Patent System 42BC55CC4B4CCEA403475A5E3F6184E2
KEGG Ligand C00642
Mcule MCULE-7254180433
Metabolights MTBLC18101
MolPort MolPort-000-156-368
Nikkaji J5.873D
NMRShiftDB 20040753
PDBe 4HP
PubChem 127
PubChem: Thomson Pharma 14940656
SureChEMBL SCHEMBL75700
ZINC ZINC000000213065

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