2,6-Diethylaniline
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Basic Info
| Common Name | 2,6-Diethylaniline(F05566) |
| 2D Structure | |
| Description | Terminal metabolite of Alachlor <ht>DKW79-G</ht> in soil and animals. |
| FRCD ID | F05566 |
| CAS Number | 579-66-8 |
| PubChem CID | 11369 |
| Formula | C10H15N |
| IUPAC Name | 2,6-diethylaniline |
| InChI Key | FOYHNROGBXVLLX-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3 |
| Canonical SMILES | CCC1=C(C(=CC=C1)CC)N |
| Isomeric SMILES | CCC1=C(C(=CC=C1)CC)N |
| Synonyms |
UNII-VT2234594H
2,6-DIETHYLANILINE
579-66-8
Benzenamine, 2,6-diethyl-
2,6-Diethylbenzenamine
Aniline, 2,6-diethyl-
2,6-Diethyl aniline
2-Amino-1,3-diethylbenzene
2,6-Diethyl-aniline
CCRIS 2688
|
| Classifies |
Animal Toxin
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Aniline and substituted anilines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aniline and substituted anilines |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aniline or substituted anilines - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 149.237 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 99.4 |
| Monoisotopic Mass | 149.12 |
| Exact Mass | 149.12 |
| XLogP | 2.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9677 |
| Human Intestinal Absorption | HIA+ | 0.9955 |
| Caco-2 Permeability | Caco2+ | 0.7906 |
| P-glycoprotein Substrate | Non-substrate | 0.8244 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8915 |
| Non-inhibitor | 0.9536 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8823 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6583 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8699 |
| CYP450 2D6 Substrate | Non-substrate | 0.7563 |
| CYP450 3A4 Substrate | Non-substrate | 0.7559 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5483 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7811 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6423 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7151 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9589 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5112 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9399 |
| Non-inhibitor | 0.8866 | |
| AMES Toxicity | AMES toxic | 0.7171 |
| Carcinogens | Non-carcinogens | 0.5431 |
| Fish Toxicity | High FHMT | 0.9131 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9949 |
| Honey Bee Toxicity | Low HBT | 0.6525 |
| Biodegradation | Not ready biodegradable | 0.8360 |
| Acute Oral Toxicity | III | 0.8240 |
| Carcinogenicity (Three-class) | Non-required | 0.6476 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3975 | LogS |
| Caco-2 Permeability | 1.6080 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9502 | LD50, mol/kg |
| Fish Toxicity | 1.2635 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1848 | pIGC50, ug/L |
Targets
- 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 ]