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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

Structural Alerts

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

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

Compound Cross References

ChemSpider ChemSpider:KNKRKFALVUDBJE-UHFFFAOYSA-N
PubChem 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
eMolecules 475169
IBM Patent System 4949CF66075AA872159FC021D74B8CD6 5270D929F96D8B2922C85ACA2B6C7C8D
KEGG Ligand C19034
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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