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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1451179
CHEMBL1451179
Compound Name ETHOHEXADIOL
ChEMBL Synonyms SID17389337 | 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

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 Trials for Compound

Number of clinical trials registered at clinicaltrials.gov

Alternate Forms of Compound in ChEMBL


CHEMBL1451179

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Ro5 Violations #Rotatable Bonds Ro3 Med Chem Friendly Molecular Species
146.2 146.1307 1.43 0 5 No Yes NEUTRAL


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

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: 17389337
Wikipedia Etohexadiol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1451179



KEGG Ligand C14271
eMolecules 475761
IBM Patent System ACA82DCFCE04B5D8021474D1C40065A6
Patent US4111915 US4046745 EP0330140A2 US4210730 WO2000029368A1 EP0847378B1 US5045266 US5777050 EP0868465A1 US5082469 EP0717730B1 WO1997023540A1 US5958863 EP1061891A1 US5650469 US4584063 EP0879265B1 US5468811 EP0492007A1 US6015495 US4264369 WO1997016473A1 US4264366 US4783402 EP0925330A1 EP0045996A1 WO1997028218A1 US6162869 WO1998058016A1 EP0227195A2 US6165368 EP0525893A1 US5408013 US5919403 US5660841 US4069347 WO1998046704A1 US4076766 EP1011952A1 US5604072 US6019827 US4578487 EP0251621B2 US4281077 WO1997016467A1 US4176224 EP0404031A1 EP0069540A2 EP0879265A1 WO1997016466A1 EP1055367A1 US4690734 US5977189 US5493060 US4192892 WO1998052907A1 EP0522435B1 WO1999047072A1 EP0393727A2 EP0842606A1 EP0717654A1 EP0583774B1 US4968584 US5344860 EP0752271B1 US5218067 EP0390875B1 WO2000043475A2 US6060140 US5705600 WO1995009191A1 EP0839180A1 US4737350 EP0364159A2 EP0278710B1 US5082736 US5412023 US5686023 EP0261874A2 US5093090 EP0721474B1 US6162453 US4314928 EP0981512A1 US4371447 WO1996001674A1 US6110269 EP0884045A1 EP0949325A1 US4104262 US5091465 US5206022 WO1998053035A1 WO1999050327A1 WO1998049217A1 EP0988362A1 US4873079 US5962620 US5064749 EP0250542A1
PubChem: Thomson Pharma 15291614
PubChem 7211
Mcule MCULE-4462593004

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