ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL45079
CHEMBL45079
Compound Name
ChEMBL Synonyms 1,1-Dichloro-Ethane
Max Phase 0
Trade Names
Molecular Formula C2H4Cl2

Additional synonyms for CHEMBL45079 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(Cl)Cl
Standard InChI InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3
Standard InChI Key SCYULBFZEHDVBN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL45079

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
99 97.969 1.81 0 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
- - 1.76 1.76 0 4 0.41

Structural Alerts

There are 5 structural alerts for CHEMBL45079. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SCYULBFZEHDVBN-UHFFFAOYSA-N
PubChem SID: 144207403 SID: 17389931
Wikipedia 1,1-Dichloroethane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL45079



ACToR 75-34-3
Brenda 97428
ChEBI 81599
eMolecules 502015
EPA CompTox Dashboard DTXSID1020437
FDA SRS 0S989LNA44
IBM Patent System 7758855A95BB8CE574F48546513E03D8
KEGG Ligand C18247
Mcule MCULE-2444543893
MolPort MolPort-001-767-954
Nikkaji J1.452D
NMRShiftDB 10011074
PubChem 6365
PubChem: Thomson Pharma 15146373
SureChEMBL SCHEMBL126
ZINC ZINC000008681670

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