NAV

Etohexadiol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Etohexadiol
DrugBank Accession Number
DB13826
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 146.23
Monoisotopic: 146.13067982
Chemical Formula
C8H18O2
Synonyms
  • Ethohexadiol
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

ATC Codes
P03BX06 — Etohexadiol
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty alcohols
Direct Parent
Fatty alcohols
Alternative Parents
Secondary alcohols / Primary alcohols / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Fatty alcohol / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Primary alcohol / Secondary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
aliphatic alcohol (CHEBI:34273) / Insect repellents (C14271)
Affected organisms
Not Available

Chemical Identifiers

UNII
M9JGK7U88V
CAS number
94-96-2
InChI Key
RWLALWYNXFYRGW-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3
IUPAC Name
2-ethylhexane-1,3-diol
SMILES
CCCC(O)C(CC)CO

References

General References
Not Available
KEGG Compound
C14271
ChemSpider
21106534
RxNav
1362891
ChEBI
34273
ChEMBL
CHEMBL1451179
Wikipedia
Etohexadiol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility48.3 mg/mLALOGPS
logP1.12ALOGPS
logP1.16Chemaxon
logS-0.48ALOGPS
pKa (Strongest Acidic)14.76Chemaxon
pKa (Strongest Basic)-2.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity41.98 m3·mol-1Chemaxon
Polarizability17.44 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01p9-9600000000-8f1ebf1cc0f0b8fc5877
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-2900000000-064f159b01d7a367bc4e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-9200000000-b744008e1672e99772f2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-9400000000-5c5d3e7e40071a398397
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-451e281e2d1cbb6c7a2c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-a3eb4b5a9032917bd880
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-133.2553
predicted
DeepCCS 1.0 (2019)
[M+H]+135.46729
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.20177
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:49 / Updated at June 12, 2020 16:53