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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104116
CHEMBL2104116
Compound Name CHLORHEXADOL
ChEMBL Synonyms LORA | CHLORHEXADOL | CHLORALODOL
Max Phase 0
Trade Names
Molecular Formula C8H15Cl3O3

Additional synonyms for CHEMBL2104116 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl
Standard InChI InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,1 ...
Download InChI
Standard InChI Key QVFWZNCVPCJQOP-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2104116

Molecule Features

CHEMBL2104116 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov CHLORHEXADOL
The Cochrane Collaboration CHLORHEXADOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104116. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.801
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.800
CHEMBL4662 Proteasome Macropain subunit MB1 Homo sapiens 0.320
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.278

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.883
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.817
CHEMBL3720 ATP-citrate synthase Homo sapiens 0.812
CHEMBL3429 Estrogen-related receptor alpha Homo sapiens 0.328
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.317

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
265.6 264.0087 1.79 5 49.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.73 - 2.41 2.41 0 14 0.59

Structural Alerts

There are 7 structural alerts for CHEMBL2104116. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CC - Aldehydes and derivatives
N05CC02 - chloralodol

ChemSpider ChemSpider:QVFWZNCVPCJQOP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104116



ACToR 3563-58-4
ChEBI 135097
DrugBank DB01534
DrugCentral 596
EPA CompTox Dashboard DTXSID8022795
IBM Patent System 6005487E989A0BE3FEC89030393610B9
Nikkaji J8.144B
PubChem 19094
PubChem: Thomson Pharma 15247396
SureChEMBL SCHEMBL148160

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