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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL44641
CHEMBL44641
Compound Name
ChEMBL Synonyms 1,2-Dichloro-Propane
Max Phase 0
Trade Names
Molecular Formula C3H6Cl2

Additional synonyms for CHEMBL44641 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(Cl)CCl
Standard InChI InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3
Standard InChI Key KNKRKFALVUDBJE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL44641

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
113 111.9847 1.89 1 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
- - 2.01 2.01 0 5 0.46

Structural Alerts

There are 9 structural alerts for CHEMBL44641. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KNKRKFALVUDBJE-UHFFFAOYSA-N
PubChem SID: 144207560 SID: 17389926
Wikipedia 1,2-Dichloropropane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL44641



ACToR 68390-96-5 78-87-5 26198-63-0
ChEBI 82163
eMolecules 475169
EPA CompTox Dashboard DTXSID0020448
IBM Patent System 4949CF66075AA872159FC021D74B8CD6 5270D929F96D8B2922C85ACA2B6C7C8D
KEGG Ligand C19034
Mcule MCULE-1548912109
MolPort MolPort-003-925-230
Nikkaji J1.486I
NMRShiftDB 20026252
PubChem 6564
PubChem: Thomson Pharma 15146456
SureChEMBL SCHEMBL29365

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