ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1374420
CHEMBL1374420
Compound Name TEREPHTHALIC ACID
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H6O4

Additional synonyms for CHEMBL1374420 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccc(cc1)C(=O)O
Standard InChI InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10) ...
Download InChI
Standard InChI Key KKEYFWRCBNTPAC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1374420

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
3.49 - 2 -2.14 1 12 0.69

Structural Alerts

There are 1 structural alerts for CHEMBL1374420. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KKEYFWRCBNTPAC-UHFFFAOYSA-N
PubChem SID: 144208857 SID: 144213546 SID: 17388709

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1374420



ACToR 100-21-0
Brenda 15981 21487 8195 108387
ChEBI 15702
ChemicalBook CB8852557
eMolecules 486440
EPA CompTox Dashboard DTXSID6026080
FDA SRS 6S7NKZ40BQ
Human Metabolome Database HMDB0061917 HMDB0002428
IBM Patent System 169069D97804789CF5410A6B55C285F4
KEGG Ligand C06337
Mcule MCULE-9289682931
MolPort MolPort-001-781-626
Nikkaji J3.588B
PubChem 4356128 22416364 7489
PubChem: Thomson Pharma 14867474
SureChEMBL SCHEMBL1655
ZINC ZINC000012358714

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