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77-40-7 | 4,4'-(Butane-2,2-diyl)diphenol
CAS No: 77-40-7 Catalog No: AG003B35 MDL No:MFCD00020179
Product Description
Catalog Number:
AG003B35
Chemical Name:
4,4'-(Butane-2,2-diyl)diphenol
CAS Number:
77-40-7
Molecular Formula:
C16H18O2
Molecular Weight:
242.3129
MDL Number:
MFCD00020179
IUPAC Name:
4-[2-(4-hydroxyphenyl)butan-2-yl]phenol
InChI:
InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
InChI Key:
HTVITOHKHWFJKO-UHFFFAOYSA-N
SMILES:
CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C
EC Number:
201-025-1
UNII:
1RC731TJJA
NSC Number:
1775
Properties
Complexity:
226
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.131g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
242.318g/mol
Monoisotopic Mass:
242.131g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
Literature
| Title | Journal |
|---|---|
| Bisphenol A and its analogs bisphenol B, bisphenol F, and bisphenol S: Comparative in vitro and in vivo studies on the sperms and testicular tissues of rats. | Chemosphere 20181001 |
| Agonistic effects of diverse xenobiotics on the constitutive androstane receptor as detected in a recombinant yeast-cell assay. | Toxicology in vitro : an international journal published in association with BIBRA 20180201 |
| Bisphenol AF and Bisphenol B Exert Higher Estrogenic Effects than Bisphenol A via G Protein-Coupled Estrogen Receptor Pathway. | Environmental science & technology 20171003 |
| Editor's Highlight: Transcriptome Profiling Reveals Bisphenol A Alternatives Activate Estrogen Receptor Alpha in Human Breast Cancer Cells. | Toxicological sciences : an official journal of the Society of Toxicology 20170801 |
| Parallel assessment of the effects of bisphenol A and several of its analogs on the adult human testis. | Human reproduction (Oxford, England) 20170701 |
| Thyroid hormone disrupting potentials of bisphenol A and its analogues - in vitro comparison study employing rat pituitary (GH3) and thyroid follicular (FRTL-5) cells. | Toxicology in vitro : an international journal published in association with BIBRA 20170401 |
| In vitro and in silico assessment of the structure-dependent binding of bisphenol analogues to glucocorticoid receptor. | Analytical and bioanalytical chemistry 20170301 |
| Predicting anti-androgenic activity of bisphenols using molecular docking and quantitative structure-activity relationships. | Chemosphere 20161101 |
| In vivo and in silico analyses of estrogenic potential of bisphenol analogs in medaka (Oryzias latipes) and common carp (Cyprinus carpio). | Ecotoxicology and environmental safety 20151001 |
| Human sex hormone-binding globulin binding affinities of 125 structurally diverse chemicals and comparison with their binding to androgen receptor, estrogen receptor, and α-fetoprotein. | Toxicological sciences : an official journal of the Society of Toxicology 20150201 |
| Defining estrogenic mechanisms of bisphenol A analogs through high throughput microscopy-based contextual assays. | Chemistry & biology 20140619 |
| Are structural analogues to bisphenol a safe alternatives? | Toxicological sciences : an official journal of the Society of Toxicology 20140501 |
| Profiling of the Tox21 10K compound library for agonists and antagonists of the estrogen receptor alpha signaling pathway. | Scientific reports 20140101 |
| Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. | Chemical research in toxicology 20130617 |
| Determination of bisphenol A and bisphenol B in canned seafood combining QuEChERS extraction with dispersive liquid-liquid microextraction followed by gas chromatography-mass spectrometry. | Analytical and bioanalytical chemistry 20121101 |
| Occurrence of eight bisphenol analogues in indoor dust from the United States and several Asian countries: implications for human exposure. | Environmental science & technology 20120821 |
| Effects of some endocrine disruptors on cell cycle progression and murine dendritic cell differentiation. | General and comparative endocrinology 20120801 |
| Bisphenol A and its analogues activate human pregnane X receptor. | Environmental health perspectives 20120301 |
| Biodegradation of bisphenols with immobilized laccase or tyrosinase on polyacrylonitrile beads. | Biodegradation 20110601 |
| High content imaging-based assay to classify estrogen receptor-α ligands based on defined mechanistic outcomes. | Gene 20110515 |
| Simultaneous determination of bisphenol A and bisphenol B in beverages and powdered infant formula by dispersive liquid-liquid micro-extraction and heart-cutting multidimensional gas chromatography-mass spectrometry. | Food additives & contaminants. Part A, Chemistry, analysis, control, exposure & risk assessment 20110401 |
| Measurement of bisphenol A and bisphenol B levels in human blood sera from healthy and endometriotic women. | Biomedical chromatography : BMC 20091101 |
| Biodegradation of bisphenol A and related compounds by Sphingomonas sp. strain BP-7 isolated from seawater. | Bioscience, biotechnology, and biochemistry 20070101 |
| Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods. | Journal of molecular graphics & modelling 20061101 |
| Biodegradation of a variety of bisphenols under aerobic and anaerobic conditions. | Water science and technology : a journal of the International Association on Water Pollution Research 20060101 |
| Impact of induced fit on ligand binding to the androgen receptor: a multidimensional QSAR study to predict endocrine-disrupting effects of environmental chemicals. | Journal of medicinal chemistry 20050908 |
| Potent estrogenic metabolites of bisphenol A and bisphenol B formed by rat liver S9 fraction: their structures and estrogenic potency. | Toxicological sciences : an official journal of the Society of Toxicology 20040301 |
| Immature rat uterotrophic assay of 18 chemicals and Hershberger assay of 30 chemicals. | Toxicology 20030201 |
| Comparison of reporter gene assay and immature rat uterotrophic assay of twenty-three chemicals. | Toxicology 20020115 |
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