Hexaconazole
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Basic Info
Common Name | Hexaconazole(F05422) |
2D Structure | |
Description | Hexaconazole is a systemic conazole (imidazole) fungicide used for the control of many seed-borne and soil-borne diseases and fungi particularly Ascomycetes and Basidiomycetes. It is commonly used in the control of apple, coffee and peanut diseases. It has a broad spectrum of action, being systemic with protective and curative action. It is known to disrupt membrane function. |
FRCD ID | F05422 |
CAS Number | 79983-71-4 |
PubChem CID | 66461 |
Formula | C14H17Cl2N3O |
IUPAC Name | 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol |
InChI Key | STMIIPIFODONDC-UHFFFAOYSA-N |
InChI | InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 |
Canonical SMILES | CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O |
Isomeric SMILES | CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O |
Synonyms | Anvil (fungicide) Hexaconazole 79983-71-4 Contaf Sitara Anvil Anvil L Contaf 5EC Chlortriafol Anvil Liquid |
Classifies | Pesticide |
Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
Kingdom | Organic compounds |
Superclass | Benzenoids |
Class | Benzene and substituted derivatives |
Subclass | Halobenzenes |
Intermediate Tree Nodes | Chlorobenzenes |
Direct Parent | Dichlorobenzenes |
Alternative Parents | |
Molecular Framework | Aromatic heteromonocyclic compounds |
Substituents | 1,3-dichlorobenzene - Aryl chloride - Aryl halide - Azole - Tertiary alcohol - 1,2,4-triazole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Aromatic alcohol - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
Description | This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it. |
Properties
Property Name | Property Value |
---|---|
Molecular Weight | 314.21 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 3 |
Rotatable Bond Count | 6 |
Complexity | 308 |
Monoisotopic Mass | 313.075 |
Exact Mass | 313.075 |
XLogP | 3.7 |
Formal Charge | 0 |
Heavy Atom Count | 20 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 1 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Isotope Atom Count | 0 |
Covalently-Bonded Unit Count | 1 |
ADMET
Model | Result | Probability |
---|---|---|
Absorption | ||
Blood-Brain Barrier | BBB+ | 0.6831 |
Human Intestinal Absorption | HIA+ | 1.0000 |
Caco-2 Permeability | Caco2+ | 0.5155 |
P-glycoprotein Substrate | Substrate | 0.6612 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.7727 |
Non-inhibitor | 0.7517 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.6097 |
Distribution | ||
Subcellular localization | Mitochondria | 0.7030 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.7369 |
CYP450 2D6 Substrate | Non-substrate | 0.8451 |
CYP450 3A4 Substrate | Substrate | 0.5561 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.6849 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.6772 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.8339 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.5303 |
CYP450 3A4 Inhibitor | Inhibitor | 0.7352 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6949 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6715 |
Non-inhibitor | 0.6097 | |
AMES Toxicity | Non AMES toxic | 0.6588 |
Carcinogens | Non-carcinogens | 0.7607 |
Fish Toxicity | High FHMT | 0.9942 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9861 |
Honey Bee Toxicity | Low HBT | 0.8919 |
Biodegradation | Not ready biodegradable | 1.0000 |
Acute Oral Toxicity | III | 0.7951 |
Carcinogenicity (Three-class) | Non-required | 0.5519 |
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -3.1817 | LogS |
Caco-2 Permeability | 1.0895 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 2.1883 | LD50, mol/kg |
Fish Toxicity | 1.2467 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.6344 | pIGC50, ug/L |
MRLs
Food | Product Code | Country | MRLs | Application Date | Notes |
---|---|---|---|---|---|
Beans (with pods) (Azuki beans, Black eyed peas/cowpeas, Broad beans/fava beans/horse beans/tic beans, Borlotti beans/cannelini beans/common beans/flageolets/French beans/slicing beans/snap beans, ... | 0260010 | European Union | 0.01* | 26/04/2013 | |
Beans (without pods) (Azuki beans, Black eyed peas/cowpeas, Broad beans/fava beans/horse beans/tic beans, Borlotti beans/cannelini beans/common beans/flageolets/French beans/slicing beans/snap bean... | 0260020 | European Union | 0.01* | 26/04/2013 | |
Oil palms kernels (Argan nuts, Babassu palm nuts, Jojoba nuts, Shea nuts,) | 0402020 | European Union | 0.02* | 26/04/2013 | |
Buckwheat and other pseudocereals (Amaranth/kiwicha, Amaranth/kiwicha, Amaranth/kiwicha, Kaniwa/canihua, Quinoa, Chia seeds,) | 0500020 | European Union | 0.01* | 26/04/2013 | |
Rose (Almond, Bee balm, Bitter orange/sour orange, Black locust, Cat’s foot, Chrysanthemum, Cinnamon, Clary sage, Cornflower, Cowslip/primrose, Daisy, Dyer’s broom, Elder, Field poppy, Great mullei... | 0631030 | European Union | 0.05* | 26/04/2013 | |
Citrus fruits | 0110000 | European Union | 0.01* | 26/04/2013 | |
Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 26/04/2013 | |
Rosemary (Santolina/green lavander cotton, Green santolina,) | 0256060 | European Union | 0.02* | 26/04/2013 | |
Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 26/04/2013 | |
Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 26/04/2013 | |
Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 26/04/2013 | |
Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 26/04/2013 | |
Others (2) | 0110990 | European Union | 0.01* | 26/04/2013 | |
Tree nuts | 0120000 | European Union | 0.02* | 26/04/2013 | |
Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.02* | 26/04/2013 | |
Brazil nuts | 0120020 | European Union | 0.02* | 26/04/2013 | |
Cashew nuts | 0120030 | European Union | 0.02* | 26/04/2013 | |
Chestnuts | 0120040 | European Union | 0.02* | 26/04/2013 | |
Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.02* | 26/04/2013 | |
Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.02* | 26/04/2013 |
References
Title | Journal | Date | Pubmed ID |
---|---|---|---|
Nanohexaconazole: synthesis, characterisation and efficacy of a novel fungicidal nanodispersion. | IET Nanobiotechnol | 2018 Sep | 30104464 |
Synthesis of (Hexaconazole-Zinc/Aluminum-Layered Double Hydroxide Nanocomposite) Fungicide Nanodelivery System for Controlling Ganoderma Disease in Oil Palm. | J Agric Food Chem | 2018 Jan 31 | 29281878 |
Factors Affecting the Bioaccessibility and Intestinal Transport ofDifenoconazole, Hexaconazole, and Spirodiclofen in Human Caco-2 Cells Followingin Vitro Digestion. | J Agric Food Chem | 2017 Oct 18 | 28915046 |
Pesticide pollution of multiple drinking water sources in the Mekong Delta,Vietnam: evidence from two provinces. | Environ Sci Pollut Res Int | 2015 Jun | 25572267 |
Pesticide residue analysis of soil, water, and grain of IPM basmati rice. | Environ Monit Assess | 2014 Dec | 25213562 |
Analysis of isobaric pesticides in pepper with high-resolution liquidchromatography and mass spectrometry: complementary or redundant? | J Agric Food Chem | 2013 Mar 13 | 23305249 |
Studies of enantiomeric degradation of the triazole fungicide hexaconazole intomato, cucumber, and field soil by chiral liquid chromatography-tandem massspectrometry. | Chirality | 2013 Mar | 23335346 |
Monitoring of pesticide residues in South Indian tea. | Environ Monit Assess | 2013 Aug | 23341056 |
Enantioselective residue dissipation of hexaconazole in cucumber (Cucumis sativusL.), head cabbage (Brassica oleracea L. var. caulorapa DC.), and soils. | J Agric Food Chem | 2012 Mar 7 | 22309697 |
The decline and residues of hexaconazole in tomato and soil. | Environ Monit Assess | 2012 Mar | 21533586 |
Monitoring and risk assessment of pesticides in fresh omija (Schizandra chinensisBaillon) fruit and juice. | Food Chem Toxicol | 2012 Feb | 22079148 |
Survey on the pesticide residues in tea in south India. | Environ Monit Assess | 2011 May | 20640937 |
Reducing the impact of pesticides on biological control in Australian vineyards: pesticide mortality and fecundity effects on an indicator species, the predatory mite Euseius victoriensis (Acari: Phytoseiidae). | J Econ Entomol | 2010 Dec | 21309226 |
Development of monoclonal immunoassays for the determination of triazolefungicides in fruit juices. | J Agric Food Chem | 2008 Oct 8 | 18783243 |
Evaluation of a method based on liquid chromatography/electrospray tandem massspectrometry for analyzing eight triazolic and pyrimidine fungicides in extracts of processed fruits and vegetables. | J AOAC Int | 2004 Jul-Aug | 15295895 |
Sorption behavior of triazole fungicides in Indian soils and its correlation withsoil properties. | J Agric Food Chem | 2002 Oct 23 | 12381130 |
Pesticide residues in grapes, wine, and their processing products. | J Agric Food Chem | 2000 Apr | 10775335 |
Application of solid-phase partition cartridges in the determination of fungicideresidues in vegetable samples. | J Chromatogr | 1993 Jul 23 | 8360304 |
Targets
- General Function:
- Steroid hydroxylase activity
- Specific Function:
- Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
- Gene Name:
- CYP2C19
- Uniprot ID:
- P33261
- Molecular Weight:
- 55930.545 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Steroid hydroxylase activity
- Specific Function:
- Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
- Gene Name:
- CYP2B6
- Uniprot ID:
- P20813
- Molecular Weight:
- 56277.81 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
- Specific Function:
- Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
- Gene Name:
- CYP1A2
- Uniprot ID:
- P05177
- Molecular Weight:
- 58293.76 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Zinc ion binding
- Specific Function:
- Receptor for glucocorticoids (GC). Has a dual mode of action: as a transcription factor that binds to glucocorticoid response elements (GRE), both for nuclear and mitochondrial DNA, and as a modulator of other transcription factors. Affects inflammatory responses, cellular proliferation and differentiation in target tissues. Could act as a coactivator for STAT5-dependent transcription upon growth hormone (GH) stimulation and could reveal an essential role of hepatic GR in the control of body growth. Involved in chromatin remodeling. May play a negative role in adipogenesis through the regulation of lipolytic and antilipogenic genes expression.
- Gene Name:
- NR3C1
- Uniprot ID:
- P04150
- Molecular Weight:
- 85658.57 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Scaffold protein binding
- Specific Function:
- Receptor for extracellular adenine nucleotides such as ATP and ADP. In platelets binding to ADP leads to mobilization of intracellular calcium ions via activation of phospholipase C, a change in platelet shape, and probably to platelet aggregation.
- Gene Name:
- P2RY1
- Uniprot ID:
- P47900
- Molecular Weight:
- 42071.08 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Steroid hydroxylase activity
- Specific Function:
- Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
- Gene Name:
- CYP2C18
- Uniprot ID:
- P33260
- Molecular Weight:
- 55710.075 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Zinc ion binding
- Specific Function:
- Nuclear receptor that binds and is activated by variety of endogenous and xenobiotic compounds. Transcription factor that activates the transcription of multiple genes involved in the metabolism and secretion of potentially harmful xenobiotics, drugs and endogenous compounds. Activated by the antibiotic rifampicin and various plant metabolites, such as hyperforin, guggulipid, colupulone, and isoflavones. Response to specific ligands is species-specific. Activated by naturally occurring steroids, such as pregnenolone and progesterone. Binds to a response element in the promoters of the CYP3A4 and ABCB1/MDR1 genes.
- Gene Name:
- NR1I2
- Uniprot ID:
- O75469
- Molecular Weight:
- 49761.245 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Monoamine transmembrane transporter activity
- Specific Function:
- Amine transporter. Terminates the action of dopamine by its high affinity sodium-dependent reuptake into presynaptic terminals.
- Gene Name:
- SLC6A3
- Uniprot ID:
- Q01959
- Molecular Weight:
- 68494.255 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Vitamin d 24-hydroxylase activity
- Specific Function:
- Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
- Gene Name:
- CYP1A1
- Uniprot ID:
- P04798
- Molecular Weight:
- 58164.815 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Xenobiotic-transporting atpase activity
- Specific Function:
- Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells.
- Gene Name:
- ABCB1
- Uniprot ID:
- P08183
- Molecular Weight:
- 141477.255 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Oxygen binding
- Specific Function:
- Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
- Gene Name:
- CYP3A5
- Uniprot ID:
- P20815
- Molecular Weight:
- 57108.065 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Steroid hydroxylase activity
- Specific Function:
- Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
- Gene Name:
- CYP2C9
- Uniprot ID:
- P11712
- Molecular Weight:
- 55627.365 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Vitamin d3 25-hydroxylase activity
- Specific Function:
- Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide (PubMed:11159812). Catalyzes 4-beta-hydroxylation of cholesterol. May catalyze 25-hydroxylation of cholesterol in vitro (PubMed:21576599).
- Gene Name:
- CYP3A4
- Uniprot ID:
- P08684
- Molecular Weight:
- 57342.67 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]