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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1044
CHEMBL1044
Compound Name PHENYLACETIC ACID
ChEMBL Synonyms Phenylacetate | Buphenyl
Max Phase 0
Trade Names
Molecular Formula C8H8O2

Additional synonyms for CHEMBL1044 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)Cc1ccccc1
Standard InChI InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Standard InChI Key WLJVXDMOQOGPHL-UHFFFAOYSA-N

Sources

  • Curated Drug Metabolism Pathways
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1044

Metabolites for CHEMBL1044

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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
136.2 136.0524 1.49 2 37.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.3 - 1.35 -1.67 1 10 0.67

Structural Alerts

There are no structural alerts for CHEMBL1044

Compound Cross References

ChemSpider ChemSpider:WLJVXDMOQOGPHL-UHFFFAOYSA-N
PubChem SID: 144206593 SID: 144207731 SID: 170465102 SID: 418014
Wikipedia Phenylacetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1044



ACToR 51146-16-8 103-82-2
BindingDB 16419
Brenda 24926 84223 776 9904 960 69649 7158
ChEBI 30745
DrugBank DB09269
DrugCentral 4624
eMolecules 495300
EPA CompTox Dashboard DTXSID2021656
FDA SRS ER5I1W795A
Human Metabolome Database HMDB0000209
IBM Patent System C86F3A39D855CF8924A9FC1DEB871888
KEGG Ligand C07086
Mcule MCULE-6701370784
Metabolights MTBLC30745
MolPort MolPort-001-002-105
Nikkaji J10.117F
NMRShiftDB 10005843
PDBe PAC
PubChem 999
PubChem: Thomson Pharma 14747720
SureChEMBL SCHEMBL1459
ZINC ZINC000000388462

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