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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1871181
CHEMBL1871181
Compound Name ISOPHTHALIC ACID
ChEMBL Synonyms Isophthalic Acid
Max Phase 0
Trade Names
Molecular Formula C8H6O4

Additional synonyms for CHEMBL1871181 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cccc(c1)C(=O)O
Standard InChI InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10) ...
Download InChI
Standard InChI Key QQVIHTHCMHWDBS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1871181

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
3.53 - .86 -3.28 1 12 0.69

Structural Alerts

There are 1 structural alerts for CHEMBL1871181. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QQVIHTHCMHWDBS-UHFFFAOYSA-N
PubChem SID: 144207607 SID: 144210426 SID: 26757427 SID: 49674525

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1871181



ACToR 121-91-5
Brenda 149454 5983 38598 3474
ChEBI 30802
ChemicalBook CB3262667
eMolecules 514473
EPA CompTox Dashboard DTXSID3021485
FDA SRS X35216H9FJ
IBM Patent System E5F3F314EB7DCDAC57F153711C4A0F42
Mcule MCULE-2481502954
MolPort MolPort-001-787-738
Nikkaji J2.490B
NMRShiftDB 20096828
PDBe 8G0
PubChem 8496 23461093
PubChem: Thomson Pharma 15120377
SureChEMBL SCHEMBL22462
ZINC ZINC000003845021

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