NAV

Diiodohydroxypropane

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

Identification

Generic Name
Diiodohydroxypropane
DrugBank Accession Number
DB13383
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 311.889
Monoisotopic: 311.8508
Chemical Formula
C3H6I2O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
D08AG04 — Diiodohydroxypropane
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as iodohydrins. These are alcohols substituted by a iodine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
Kingdom
Organic compounds
Super Class
Organohalogen compounds
Class
Halohydrins
Sub Class
Iodohydrins
Direct Parent
Iodohydrins
Alternative Parents
Secondary alcohols / Organoiodides / Hydrocarbon derivatives / Alkyl iodides
Substituents
Alcohol / Aliphatic acyclic compound / Alkyl halide / Alkyl iodide / Hydrocarbon derivative / Iodohydrin / Organic oxygen compound / Organoiodide / Organooxygen compound / Secondary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1Z11279H67
CAS number
534-08-7
InChI Key
DNKPFCQEGBJJTE-UHFFFAOYSA-N
InChI
InChI=1S/C3H6I2O/c4-1-3(6)2-5/h3,6H,1-2H2
IUPAC Name
1,3-diiodopropan-2-ol
SMILES
OC(CI)CI

References

General References
Not Available
ChemSpider
61592
ChEBI
135970
ChEMBL
CHEMBL3707258
ZINC
ZINC000005178438
Wikipedia
Diiodohydroxypropane

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility0.564 mg/mLALOGPS
logP1.88ALOGPS
logP1.79Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)14.16Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity43.39 m3·mol-1Chemaxon
Polarizability17.31 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-1900000000-ce3996f2c2301b4826d5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0039000000-ffca8b53602d8d484628
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0109000000-fda075a96daa1290ea0b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0509000000-6cd38fe5fd4bd0482ae8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-6930ce28250c71f09881
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-aa502408c6877c8eddc0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-c934615ae79868d21e57
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]-110.5125597
predicted
DarkChem Lite v0.1.0
[M-H]-139.28772
predicted
DeepCCS 1.0 (2019)
[M+H]+111.2115597
predicted
DarkChem Lite v0.1.0
[M+H]+141.95311
predicted
DeepCCS 1.0 (2019)
[M+Na]+110.7285597
predicted
DarkChem Lite v0.1.0
[M+Na]+150.81966
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:41 / Updated at June 12, 2020 16:53