Tepp
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Basic Info
| Common Name | Tepp(F05814) |
| 2D Structure | |
| FRCD ID | F05814 |
| CAS Number | |
| PubChem CID | 7873 |
| Formula | C8H20O7P2 |
| IUPAC Name | diethoxyphosphoryl diethyl phosphate |
| InChI Key | IDCBOTIENDVCBQ-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H20O7P2/c1-5-11-16(9,12-6-2)15-17(10,13-7-3)14-8-4/h5-8H2,1-4H3 |
| Canonical SMILES | CCOP(=O)(OCC)OP(=O)(OCC)OCC |
| Isomeric SMILES | CCOP(=O)(OCC)OP(=O)(OCC)OCC |
| Synonyms |
TETRAETHYL PYROPHOSPHATE
Grisol
TEPP
Tetraethyl diphosphate
Hepthexamite
Tetrastigmine
Lirohex
Mortopal
Vapotone
Fosvex
|
| Classifies |
Pollutant
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic oxygen compounds |
| Class | Organic oxoanionic compounds |
| Subclass | Organic pyrophosphates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic pyrophosphates |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic pyrophosphate - Dialkyl phosphate - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 290.189 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 10 |
| Complexity | 246 |
| Monoisotopic Mass | 290.068 |
| Exact Mass | 290.068 |
| XLogP | 0.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9509 |
| Human Intestinal Absorption | HIA+ | 0.9432 |
| Caco-2 Permeability | Caco2- | 0.5697 |
| P-glycoprotein Substrate | Non-substrate | 0.7920 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7822 |
| Non-inhibitor | 0.8173 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9348 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7321 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8822 |
| CYP450 2D6 Substrate | Non-substrate | 0.8550 |
| CYP450 3A4 Substrate | Non-substrate | 0.6221 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9205 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8909 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9342 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8587 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9496 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9124 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7881 |
| Non-inhibitor | 0.9536 | |
| AMES Toxicity | Non AMES toxic | 0.8204 |
| Carcinogens | Carcinogens | 0.8010 |
| Fish Toxicity | High FHMT | 0.7698 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8723 |
| Honey Bee Toxicity | High HBT | 0.8904 |
| Biodegradation | Not ready biodegradable | 0.8020 |
| Acute Oral Toxicity | I | 0.7908 |
| Carcinogenicity (Three-class) | Non-required | 0.5393 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9865 | LogS |
| Caco-2 Permeability | 0.2120 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 4.2518 | LD50, mol/kg |
| Fish Toxicity | 1.6799 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5275 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Lupins | Britain | 0.01mg/kg | |||
| Peas | Britain | 0.01mg/kg | |||
| Fruiting vegetables | 0230000 | European Union | 0.01* | 01/09/2008 | |
| Baby leaf crops (including brassica species) (Chards/beet leaves, Escaroles/broad-leaved endives, Indian mustards/mustard greens, Lettuces, Spinaches, Other species harvested at baby leaf stage,) | 0251080 | European Union | 0.01* | 01/09/2008 | |
| Spinaches (Amaranths/Chinese spinaches/pak-khom, Amaranths/Chinese spinaches/pak-khom, Amaranths/Chinese spinaches/pak-khom, Amaranths/Chinese spinaches/pak-khom, Amaranths/Chinese spinaches/pak-kh... | 0252010 | European Union | 0.01* | 01/09/2008 | |
| Fungi, mosses and lichens | 0280000 | European Union | 0.01* | 01/09/2008 | |
| Cultivated fungi (Common mushrooms/button mushrooms/champignons mushrooms, Corn smuts/ Mexican truffles, Enokitake/winter mushrooms, Fusarium venenatum, Horse mushrooms, Jew's ears/hirneola, Nameko... | 0280010 | European Union | 0.01* | 01/09/2008 | |
| 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 | 0.02* | 01/09/2008 | |
| Cloves (Cassia buds, Cassia buds, Cassia buds,) | 0850010 | European Union | 0.02* | 01/09/2008 | |
| Others (2) | 0154990 | European Union | 0.01* | 01/09/2008 | |
| (a) edible peel | 0161000 | European Union | 0.01* | 01/09/2008 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.01* | 01/09/2008 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 01/09/2008 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 01/09/2008 | |
| 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* | 01/09/2008 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 01/09/2008 | |
| Others (2) | 0110990 | European Union | 0.01* | 01/09/2008 | |
| Tree nuts | 0120000 | European Union | 0.01* | 01/09/2008 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 01/09/2008 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 01/09/2008 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Characterization of botulinum neurotoxin A subtypes 1 through 5 by investigation of activities in mice, in neuronal cell cultures, and in vitro. | Infect Immun | 2013 Oct | 23918782 |
| Purification and characterization of a novel subtype a3 botulinum neurotoxin. | Appl Environ Microbiol | 2012 May | 22367089 |
| Sensitive and quantitative detection of botulinum neurotoxin in neurons derived from mouse embryonic stem cells. | Biochem Biophys Res Commun | 2011 Jan 7 | 21130748 |
| Construction of a nontoxigenic Clostridium botulinum strain for food challenge studies. | Appl Environ Microbiol | 2010 Jan | 19933346 |
| Expression of the Clostridium botulinum A2 neurotoxin gene cluster proteins and characterization of the A2 complex. | Appl Environ Microbiol | 2010 Jan | 19915042 |
| Egg yolk antibodies for detection and neutralization of Clostridium botulinum type A neurotoxin. | J Food Prot | 2009 May | 19517727 |
| Self-assembled peptide monolayers as a toxin sensing mechanism within arrayed microchannels. | Anal Chem | 2009 Apr 1 | 19253949 |
| Effects of purification on the bioavailability of botulinum neurotoxin type A. | Toxicology | 2008 Jul 30 | 18538461 |
| Recombinant holotoxoid vaccine against botulism. | Infect Immun | 2008 Jan | 17967862 |
| A neuronal cell-based botulinum neurotoxin assay for highly sensitive and specific detection of neutralizing serum antibodies. | FEBS Lett | 2007 Oct 16 | 17889852 |
| Characterization of Clostridium botulinum strains associated with an infant botulism case in the United Kingdom. | J Clin Microbiol | 2005 Jun | 15956371 |
| Botulinum neurotoxin types A, B, and E: fragmentations by autoproteolysis and other mechanisms including by O-phenanthroline-dithiothreitol, and association of the dinucleotides NAD(+)/NADH with the heavy chain of the three neurotoxins. | Protein J | 2005 Aug | 16323041 |
| Development of a delivery vehicle for intracellular transport of botulinum neurotoxin antagonists. | FEBS Lett | 2002 Feb 27 | 11904143 |
| Botulinum neurotoxin types B and E: purification, limited proteolysis by endoproteinase Glu-C and pepsin, and comparison of their identified cleaved sites relative to the three-dimensional structure of type A neurotoxin. | Toxicon | 2001 Oct | 11478959 |
| Status of Cys residues in the covalent structure of botulinum neurotoxin types A, B, and E. | J Protein Chem | 1998 Apr | 9588942 |
| Protease activity of botulinum neurotoxin type E and its light chain: cleavage of actin. | Biochem Biophys Res Commun | 1993 Jan 29 | 8427588 |