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

Identification

Generic Name
4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL
DrugBank Accession Number
DB08373
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 448.169
Monoisotopic: 445.877461016
Chemical Formula
C14H10Cl4O4S2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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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

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 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
1,4-dichlorobenzene / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzenesulfonyl group / Chlorobenzene / Halobenzene / Hydrocarbon derivative / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
sulfone, dichlorobenzene, biphenyls (CHEBI:49809)
Affected organisms
Not Available

Chemical Identifiers

UNII
RX2C8QLH24
CAS number
Not Available
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
2,2',5,5'-tetrachloro-4,4'-dimethanesulfonyl-1,1'-biphenyl
SMILES
CS(=O)(=O)C1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C=C(C(Cl)=C1)S(C)(=O)=O

References

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

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 Solubility0.000466 mg/mLALOGPS
logP4.37ALOGPS
logP3.72Chemaxon
logS-6ALOGPS
pKa (Strongest Acidic)15.8Chemaxon
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-MSsplash10-02di-8109600000-515e572650d5da2175d3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-299d8088d5ee31145f73
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1000900000-21a2d260467604ca3be3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-00d51ac28a38f917b306
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-5000900000-a631bb84b5af0131586e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03ea-7169100000-feff8aea76c6eb1c7952
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-2c25a3dcaaf006ba9ba2
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]-180.02252
predicted
DeepCCS 1.0 (2019)
[M+H]+182.38054
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.8976
predicted
DeepCCS 1.0 (2019)

Targets

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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. [Article]

Drug created at September 15, 2010 21:31 / Updated at June 12, 2020 16:52