NAV

4,5,6,7-Tetrachloro-3h-Isobenzofuran-1-One

Identification

Generic Name
4,5,6,7-Tetrachloro-3h-Isobenzofuran-1-One
DrugBank Accession Number
DB03302
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 271.912
Monoisotopic: 269.880890136
Chemical Formula
C8H2Cl4O2
Synonyms
Not Available
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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

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Isocoumarans
Sub Class
Isobenzofuranones
Direct Parent
Phthalides
Alternative Parents
Benzenoids / Aryl chlorides / Vinylogous halides / Lactones / Carboxylic acid esters / Oxacyclic compounds / Monocarboxylic acids and derivatives / Organooxygen compounds / Organochlorides / Organic oxides
show 1 more
Substituents
Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Benzenoid / Carboxylic acid derivative / Carboxylic acid ester / Hydrocarbon derivative / Lactone / Monocarboxylic acid or derivatives / Organic oxide
show 7 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
organic heterobicyclic compound, gamma-lactone, tetrachlorobenzene, propan-1-ol (CHEBI:47617) / Organochlorine fungicides (C18611)
Affected organisms
Not Available

Chemical Identifiers

UNII
44IHE2M2T4
CAS number
Not Available
InChI Key
NMWKWBPNKPGATC-UHFFFAOYSA-N
InChI
InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2
IUPAC Name
4,5,6,7-tetrachloro-1,3-dihydro-2-benzofuran-1-one
SMILES
ClC1=C2COC(=O)C2=C(Cl)C(Cl)=C1Cl

References

General References
Not Available
KEGG Compound
C18611
PubChem Compound
33791
PubChem Substance
46507465
ChemSpider
31144
BindingDB
50086742
ChEBI
47617
ChEMBL
CHEMBL357452
ZINC
ZINC000002012697
PDBe Ligand
PHH
PDB Entries
1g0n

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 Solubility0.00502 mg/mLALOGPS
logP4.15ALOGPS
logP3.94Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)12.44Chemaxon
pKa (Strongest Basic)-7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area26.3 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity55.86 m3·mol-1Chemaxon
Polarizability21.65 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9836
Caco-2 permeable+0.7302
P-glycoprotein substrateNon-substrate0.8085
P-glycoprotein inhibitor INon-inhibitor0.958
P-glycoprotein inhibitor IINon-inhibitor0.9809
Renal organic cation transporterNon-inhibitor0.8339
CYP450 2C9 substrateNon-substrate0.7958
CYP450 2D6 substrateNon-substrate0.8654
CYP450 3A4 substrateNon-substrate0.6644
CYP450 1A2 substrateInhibitor0.7946
CYP450 2C9 inhibitorNon-inhibitor0.5915
CYP450 2D6 inhibitorNon-inhibitor0.9217
CYP450 2C19 inhibitorNon-inhibitor0.6128
CYP450 3A4 inhibitorNon-inhibitor0.9432
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8224
Ames testNon AMES toxic0.6815
CarcinogenicityNon-carcinogens0.8964
BiodegradationNot ready biodegradable0.7475
Rat acute toxicity2.0426 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9409
hERG inhibition (predictor II)Non-inhibitor0.9659
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 MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-16d6d186a47c73c6bd67
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-17f80caffb39af283541
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-4b66f6e70150ed479ad5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-a1ca5a22bac35d1fff00
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9010000000-ed988e60e112653aaadd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-0090000000-585631a8539028bec1aa
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]-145.76122
predicted
DeepCCS 1.0 (2019)
[M+H]+148.11922
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.52663
predicted
DeepCCS 1.0 (2019)

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