ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL346933
CHEMBL346933
Compound Name
ChEMBL Synonyms 1,2,3-Trichloropropane | 1,2,3-Trichloro-Propane
Max Phase 0
Trade Names
Molecular Formula C3H5Cl3

Additional synonyms for CHEMBL346933 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ClCC(Cl)CCl
Standard InChI InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2
Standard InChI Key CFXQEHVMCRXUSD-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL346933

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
147.4 145.9457 2.21 2 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.06 2.06 0 6 0.53

Structural Alerts

There are 10 structural alerts for CHEMBL346933. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CFXQEHVMCRXUSD-UHFFFAOYSA-N
PubChem SID: 144209221 SID: 144213280
Wikipedia 1,2,3-Trichloropropane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL346933



ACToR 96-18-4
Atlas 1,2,3-Trichloropropane
Brenda 6227
ChEBI 34036
eMolecules 478556
EPA CompTox Dashboard DTXSID9021390
FDA SRS 3MJ7QCK0Z0
IBM Patent System 1AF75827426DE5E9DEF589E481A6C4EE
KEGG Ligand C14400
Mcule MCULE-3839333809
MolPort MolPort-002-507-723
Nikkaji J3.962D
PDBe 3KP
PubChem 7285
PubChem: Thomson Pharma 15120122
SureChEMBL SCHEMBL19623
ZINC ZINC000001667602

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