NAV

Iodobenzene

Identification

Generic Name
Iodobenzene
DrugBank Accession Number
DB02252
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 204.0084
Monoisotopic: 203.94359358
Chemical Formula
C6H5I
Synonyms
  • Benzene iodide
  • Iodinebenzol
  • Iodo-benzene
  • Phenyl iodide
External IDs
  • NSC-9244
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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
TargetActionsOrganism
UEndoglucanase FNot AvailableClostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10)
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

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Halobenzenes
Direct Parent
Iodobenzenes
Alternative Parents
Aryl iodides / Organoiodides / Hydrocarbon derivatives
Substituents
Aromatic homomonocyclic compound / Aryl halide / Aryl iodide / Hydrocarbon derivative / Iodobenzene / Organohalogen compound / Organoiodide
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9HK5L7YBBR
CAS number
591-50-4
InChI Key
SNHMUERNLJLMHN-UHFFFAOYSA-N
InChI
InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
IUPAC Name
iodobenzene
SMILES
IC1=CC=CC=C1

References

Synthesis Reference

Domenico Martini, Paola Panichelli, Gianluca Valentini, "CHEMICAL SYNTHESIS OF I-124BETA CIT IODINE-124 [2-BETA-CARBOMETHOXY-3BETA- (4. -IODOPHENYL) -TROPANE] FOR PET INVESTIGATIONS AND FOR RADIOTHERAPY." U.S. Patent US20100249416, issued September 30, 2010.

US20100249416
General References
Not Available
PubChem Compound
11575
PubChem Substance
46507103
ChemSpider
11087
ChEMBL
CHEMBL116296
ZINC
ZINC000001699878
PDBe Ligand
PIH
Wikipedia
Iodobenzene
PDB Entries
1uo4 / 1uo5 / 3dn4 / 3dna / 7l3b / 7tml

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.145 mg/mLALOGPS
logP3ALOGPS
logP2.9Chemaxon
logS-3.2ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity39.42 m3·mol-1Chemaxon
Polarizability14.22 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9675
Blood Brain Barrier+0.9806
Caco-2 permeable+0.8629
P-glycoprotein substrateNon-substrate0.8387
P-glycoprotein inhibitor INon-inhibitor0.973
P-glycoprotein inhibitor IINon-inhibitor0.9922
Renal organic cation transporterNon-inhibitor0.8677
CYP450 2C9 substrateNon-substrate0.8498
CYP450 2D6 substrateNon-substrate0.8491
CYP450 3A4 substrateNon-substrate0.782
CYP450 1A2 substrateInhibitor0.7287
CYP450 2C9 inhibitorNon-inhibitor0.8141
CYP450 2D6 inhibitorNon-inhibitor0.9123
CYP450 2C19 inhibitorNon-inhibitor0.7525
CYP450 3A4 inhibitorNon-inhibitor0.9086
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7412
Ames testNon AMES toxic0.9447
CarcinogenicityNon-carcinogens0.6129
BiodegradationNot ready biodegradable0.9362
Rat acute toxicity2.0986 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9303
hERG inhibition (predictor II)Non-inhibitor0.9551
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0udi-3490000000-d048880475a0b339031a
GC-MS Spectrum - EI-BGC-MSsplash10-0ufr-9050000000-600daa784c7ec5f6720e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-5d7812ebac099d8bd059
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-7ce60ff4016931a5a98e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1090000000-ef21106fd67828c21872
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-b3c5ff6f0fa6959e285d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-566ec195550f8fe3cc08
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-9750000000-9b1adbbaf73b30784ca0
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]-126.35955
predicted
DeepCCS 1.0 (2019)
[M+H]+129.16739
predicted
DeepCCS 1.0 (2019)
[M+Na]+137.66853
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Endoglucanase F
Kind
Protein
Organism
Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10)
Pharmacological action
Unknown
General Function
Cellulase activity
Specific Function
Probable endoglucanase involved in the degradation of cellulose or related beta-glucans.
Gene Name
celCCF
Uniprot ID
P37698
Uniprot Name
Endoglucanase F
Molecular Weight
80543.885 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52