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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1045
CHEMBL1045
Compound Name PHTHALIC ACID
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H6O4

Additional synonyms for CHEMBL1045 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccccc1C(=O)O
Standard InChI InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10) ...
Download InChI
Standard InChI Key XNGIFLGASWRNHJ-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1045

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
166.1 166.0266 1.08 2 74.6 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.95 - .88 -3.23 1 12 0.69

Structural Alerts

There are 2 structural alerts for CHEMBL1045. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XNGIFLGASWRNHJ-UHFFFAOYSA-N
PubChem SID: 144208113 SID: 17389679 SID: 56436658

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1045



ACToR 29010-86-4 4401-64-3 88-99-3
BindingDB 50080272
Brenda 3662 153680 108066 2867 75896
ChEBI 29069
ChemicalBook CB6289456
DrugBank DB02746
eMolecules 475989
EPA CompTox Dashboard DTXSID8021484
FDA SRS 6O7F7IX66E
Human Metabolome Database HMDB0002107
IBM Patent System 462520CA887B241DB15E0CE1B5FD2E46
KEGG Ligand C01606
Mcule MCULE-4747891013
Metabolights MTBLC29069
MolPort MolPort-000-690-820
Nikkaji J3.547E
NMRShiftDB 10021260
PDBe PHT
PubChem 1017 18183610
PubChem: Thomson Pharma 15219442
SureChEMBL SCHEMBL1808
ZINC ZINC000000090750

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