NAV

3,3',5,5'-tetrachlorobiphenyl-4,4'-diol

Identification

Generic Name
3,3',5,5'-tetrachlorobiphenyl-4,4'-diol
DrugBank Accession Number
DB03346
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 323.987
Monoisotopic: 321.912190264
Chemical Formula
C12H6Cl4O2
Synonyms
  • 3,3',5,5'-Tetrachloro-4,4'-biphenyldiol
External IDs
  • NSC-97348
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEstrogen sulfotransferaseNot 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 biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenols
Direct Parent
Biphenols
Alternative Parents
Polychlorinated biphenyls / O-chlorophenols / Dichlorobenzenes / Aryl chlorides / Organooxygen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
1,3-dichlorobenzene / 2-chlorophenol / 2-halophenol / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Biphenol / Biphenyl / Chlorinated biphenyl / Chlorobenzene
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
hydroxybiphenyls, dichlorobenzene (CHEBI:35434)
Affected organisms
Not Available

Chemical Identifiers

UNII
OHS8K6J04I
CAS number
13049-13-3
InChI Key
YCYDXOVJXVALHY-UHFFFAOYSA-N
InChI
InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
IUPAC Name
3,3',5,5'-tetrachloro-[1,1'-biphenyl]-4,4'-diol
SMILES
OC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(O)C(Cl)=C1

References

General References
Not Available
KEGG Compound
C14194
PubChem Compound
97032
PubChem Substance
46508443
ChemSpider
87597
BindingDB
50410534
ChEBI
35434
ChEMBL
CHEMBL83116
ZINC
ZINC000000294550
PDBe Ligand
PCQ
PDB Entries
1g3m / 2g5u / 4mas

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 Solubility0.00359 mg/mLALOGPS
logP6.22ALOGPS
logP5.43Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)6.11Chemaxon
pKa (Strongest Basic)-7.5Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity74.38 m3·mol-1Chemaxon
Polarizability28.98 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8854
Caco-2 permeable+0.8875
P-glycoprotein substrateNon-substrate0.7511
P-glycoprotein inhibitor INon-inhibitor0.9477
P-glycoprotein inhibitor IINon-inhibitor0.9417
Renal organic cation transporterNon-inhibitor0.8596
CYP450 2C9 substrateNon-substrate0.769
CYP450 2D6 substrateNon-substrate0.8863
CYP450 3A4 substrateNon-substrate0.63
CYP450 1A2 substrateInhibitor0.9076
CYP450 2C9 inhibitorInhibitor0.939
CYP450 2D6 inhibitorNon-inhibitor0.8871
CYP450 2C19 inhibitorInhibitor0.9088
CYP450 3A4 inhibitorNon-inhibitor0.9002
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8479
Ames testNon AMES toxic0.9397
CarcinogenicityNon-carcinogens0.7107
BiodegradationNot ready biodegradable0.9783
Rat acute toxicity2.1704 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8991
hERG inhibition (predictor II)Non-inhibitor0.8355
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-MSsplash10-00di-0039000000-d6fa7fc9333deb9b28a7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1009000000-991e303389c46139fbb3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-476abe8f44631512ced8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0019000000-0412dbab8c2cc3dd8d5b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9003000000-78f73de1b670c3682aa9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-215008df36e6e97e5c7b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-662bd0d7141b2d8f51d2
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]-163.36092
predicted
DeepCCS 1.0 (2019)
[M+H]+165.71893
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.81206
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Estrogen sulfotransferase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Sulfotransferase activity
Specific Function
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of estradiol and estrone. May play a role in the regulation of estrogen r...
Gene Name
SULT1E1
Uniprot ID
P49888
Uniprot Name
Estrogen sulfotransferase
Molecular Weight
35126.185 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]
  3. 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]

Carriers

Details1. Transthyretin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Identical protein binding
Specific Function
Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain.
Gene Name
TTR
Uniprot ID
P02766
Uniprot Name
Transthyretin
Molecular Weight
15886.88 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52