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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 | 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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

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
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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