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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1451179
CHEMBL1451179
Compound Name ETHOHEXADIOL
ChEMBL Synonyms ETHYLHEXANEDIOL | ETOHEXADIOL | ETHOHEXADIOL
Max Phase 0
Trade Names
Molecular Formula C8H18O2

Additional synonyms for CHEMBL1451179 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(O)C(CC)CO
Standard InChI InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3
Standard InChI Key RWLALWYNXFYRGW-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1451179

Molecule Features

CHEMBL1451179 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 ETHOHEXADIOL
The Cochrane Collaboration ETHOHEXADIOL

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
146.2 146.1307 1.43 5 40.46 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.14 1.14 0 10 0.62

Structural Alerts

There are 1 structural alerts for CHEMBL1451179. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P03 - ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS
P03B - INSECTICIDES AND REPELLENTS
P03BX - Other insecticides and repellents
P03BX06 - etohexadiol

ChemSpider ChemSpider:RWLALWYNXFYRGW-UHFFFAOYSA-N
PubChem SID: 144209201 SID: 144213570 SID: 170465521 SID: 17389337
Wikipedia Etohexadiol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1451179



ACToR 1321-34-2 94-96-2
ChEBI 34273
DrugCentral 4774
eMolecules 475761
EPA CompTox Dashboard DTXSID4025292
IBM Patent System ACA82DCFCE04B5D8021474D1C40065A6
KEGG Ligand C14271
Mcule MCULE-4462593004
MolPort MolPort-000-255-071
Nikkaji J4.705H
NMRShiftDB 20098663
PubChem 7211
PubChem: Thomson Pharma 15291614
SureChEMBL SCHEMBL38007

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