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ChEMBL Statistics
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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

Structural Alerts

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

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 -0.36 1 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 0.34

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
BindinDB 50266095
eMolecules 493387
FDA SRS I6KPI2E1HD
Human Metabolome Database HMDB31608
IBM Patent System 7AF3956B546F956BFBEE0FA9EB2E89F8
Nikkaji J2.833I
PDBe F50
PubChem 6585
PubChem: Thomson Pharma 15146297
SureChEMBL SCHEMBL6912

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