ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL444965
CHEMBL444965
Compound Name ETHANEPEROXOIC ACID
ChEMBL Synonyms Peracetic Acid
Max Phase 0
Trade Names
Molecular Formula C2H4O3

Additional synonyms for CHEMBL444965 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)OO
Standard InChI InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3
Standard InChI Key KFSLWBXXFJQRDL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL444965

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
76.1 76.016 0.02 0 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.08 - -.3 -.38 0 5 0.33

Structural Alerts

There are 8 structural alerts for CHEMBL444965. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KFSLWBXXFJQRDL-UHFFFAOYSA-N
PubChem SID: 144205955
Wikipedia Peracetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL444965



ACToR 79-21-0 232259-02-8
BindingDB 50266095
Brenda 167240 4679 137323
ChemicalBook CB4399742
eMolecules 493387
EPA CompTox Dashboard DTXSID1025853
FDA SRS I6KPI2E1HD
Human Metabolome Database HMDB0031608
IBM Patent System 7AF3956B546F956BFBEE0FA9EB2E89F8
MolPort MolPort-001-790-244
Nikkaji J2.833I
PDBe F50
PubChem 6585
PubChem: Thomson Pharma 15146297
SureChEMBL SCHEMBL6912
ZINC ZINC000038141555

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