4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL

Identification

Name
4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL
Accession Number
DB08373
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 448.169
Monoisotopic: 445.877461016
Chemical Formula
C14H10Cl4O4S2
InChI Key
RDBKPLOYRMCFIY-UHFFFAOYSA-N
InChI
InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3
IUPAC Name
1,4-dichloro-2-(2,5-dichloro-4-methanesulfonylphenyl)-5-methanesulfonylbenzene
SMILES
CS(=O)(=O)C1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C=C(C(Cl)=C1)S(C)(=O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UUteroglobinNot AvailableHumans
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
115069
PubChem Substance
99444844
ChemSpider
102978
ChEBI
49809
PDBe Ligand
PCB
PDB Entries
1utr

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.000466 mg/mLALOGPS
logP4.37ALOGPS
logP3.72ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)19.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area68.28 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity98.42 m3·mol-1ChemAxon
Polarizability39.85 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9765
Blood Brain Barrier+0.9184
Caco-2 permeable+0.5683
P-glycoprotein substrateNon-substrate0.8067
P-glycoprotein inhibitor INon-inhibitor0.7924
P-glycoprotein inhibitor IINon-inhibitor0.9703
Renal organic cation transporterNon-inhibitor0.8831
CYP450 2C9 substrateNon-substrate0.6475
CYP450 2D6 substrateNon-substrate0.6554
CYP450 3A4 substrateNon-substrate0.543
CYP450 1A2 substrateInhibitor0.5091
CYP450 2C9 inhibitorInhibitor0.7169
CYP450 2D6 inhibitorNon-inhibitor0.9465
CYP450 2C19 inhibitorInhibitor0.8319
CYP450 3A4 inhibitorNon-inhibitor0.7571
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8454
Ames testNon AMES toxic0.8697
CarcinogenicityCarcinogens 0.6489
BiodegradationNot ready biodegradable0.9825
Rat acute toxicity2.6083 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.984
hERG inhibition (predictor II)Non-inhibitor0.8668
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Polychlorinated biphenyls
Alternative Parents
Benzenesulfonyl compounds / Dichlorobenzenes / Aryl chlorides / Sulfones / Organochlorides / Organic oxides / Hydrocarbon derivatives
Substituents
Polychlorinated biphenyl / Benzenesulfonyl group / 1,4-dichlorobenzene / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Sulfonyl / Sulfone / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
sulfone, dichlorobenzene, biphenyls (CHEBI:49809)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Polychlorinated biphenyl binding
Specific Function
Binds phosphatidylcholine, phosphatidylinositol, polychlorinated biphenyls (PCB) and weakly progesterone, potent inhibitor of phospholipase A2.
Gene Name
SCGB1A1
Uniprot ID
P11684
Uniprot Name
Uteroglobin
Molecular Weight
9993.6 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 15:31 / Updated on March 01, 2020 20:16

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