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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14090
CHEMBL14090
Compound Name CHLOROACETIC ACID
ChEMBL Synonyms Chloroacetic acid
Max Phase 0
Trade Names
Molecular Formula C2H3ClO2

Additional synonyms for CHEMBL14090 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCl
Standard InChI InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
Standard InChI Key FOCAUTSVDIKZOP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL14090

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
94.5 93.9822 0.33 1 37.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.65 - .05 -3.66 0 5 0.48

Structural Alerts

There are 12 structural alerts for CHEMBL14090. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FOCAUTSVDIKZOP-UHFFFAOYSA-N
PubChem SID: 144208312 SID: 17389814
Wikipedia Chloroacetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14090



ACToR 79-11-8
Brenda 48901 133557 1320 170229
ChEBI 27869
eMolecules 491354
EPA CompTox Dashboard DTXSID4020901
FDA SRS 5GD84Y125G
Human Metabolome Database HMDB0031331
IBM Patent System 67250C56CBEA8F79822FE78015B99A5C
KEGG Ligand C06755
LipidMaps LMFA01090068
Mcule MCULE-9228754880
Nikkaji J2.409K
NMRShiftDB 20068567
PDBe R3W
PubChem 300
PubChem: Thomson Pharma 14842817
SureChEMBL SCHEMBL19089
ZINC ZINC000003860254

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