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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 Ethohexadiol | Ethylhexanediol
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 Data

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

Structural Alerts

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

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 #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

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: 17389337
Wikipedia Etohexadiol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1451179



ACToR 1321-34-2 94-96-2
eMolecules 475761
IBM Patent System ACA82DCFCE04B5D8021474D1C40065A6
IBM Patents EP1131401A1 EP0927238B1 EP0842145B1 EP1578829A1 WO1998001439A1 WO2009092590A2 WO2004056919A1 US20060078816 EP1444215A1 US5475064 US20060147544 EP1592720A1 US4324879 EP0978247A1 EP2046276A1 EP1527137B1 EP0979861B1 US4293398 US20090062500 US5928563 US20050202998 EP1501882B1 US20100295891 US5190825 WO1997023569A1 US4919514 US20030114331 US4983461 US20100239789 US20040121175 US20060107859 US20100003312 US4248957 US20100132948 WO2002102916A1 EP1189588B1 EP0662640A3 US7150953 EP1077238B1 US20070060678 US6416750 WO2007002980A1 US7658792 US20030130433 US20020040503 US6894124 US20050266333 US6838427 EP0658819B1 US4363889 US3981898 WO1998020733A1 US20030114628 US20100086692 US20100020142 EP1928598A1 EP0723579A1 EP1180061A1 EP0867457A1 EP1957594A1 WO2008116764A1 US4276405 US7147171 EP1018870A1 EP0280579A2 EP0438090A1 EP1240263B1 US20090027470 US20090234065 US20040019235 WO2006050858A1 US20020036283 EP1125760B1 US20070220963 US20080280219 EP1127094B1 US20040238362 US4695618 EP0986314A1 US20100010148 EP2114557A1 US6579698 EP0868488A1 US6486253 US20090167804 EP1525170A1 US7001972 EP1141149B1 EP1061891B1 US20090169775 US7695645 EP1238011B1 US20060074181 WO2005118689A1 US7309551 US5744129 US7666941 US7109285 EP0394058A1 EP2051970A1
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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