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Etonitazene

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Name

Etonitazene

EINECS 213-009-1
CAS No. 911-65-9 Density 1.17g/cm3
PSA 76.11000 LogP 4.79900
Solubility N/A Melting Point N/A
Formula C22H28N4O3 Boiling Point 580.7 °C at 760 mmHg
Molecular Weight 396.489 Flash Point 305 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 911-65-9 (Etonitazene) Hazard Symbols N/A
Synonyms

Benzimidazole,1-[2-(diethylamino)ethyl]-2-(p-ethoxybenzyl)-5-nitro- (6CI,7CI,8CI);1-(2-Diethylaminoethyl)-2-p-ethoxybenzyl-5-nitrobenzimidazole;1-(b-Diethylaminoethyl)-2-(p-ethoxybenzyl)-5-nitrobenzimidazole;ARC 1G2;Ba 20684;Ciba 20-684BA;Etonitazine;N-[2-[2-(4-Ethoxybenzyl)-5-nitrobenzimidazol-1-yl]ethyl]diethylamine;NIH 7607;

Article Data 7

Etonitazene Specification

The Etonitazene, with CAS registry number 911-65-9, has the systematic name of 2-[2-(4-ethoxybenzyl)-5-nitro-1H-benzimidazol-1-yl]-N,N-diethylethanamine. Besides this, it is also called 1-(2-(Diethylamino)ethyl)-2-(p-ethoxybenzyl)-5-nitrobenzimidazole. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C22H28N4O3. What's more, its EINECS is 213-009-1. This chemical has a strong dependency potential similar to that of morphine, and a strong tendency to produce respiratory depression, and is therefore not used in humans. It is however useful in addiction studies on animals. It is often used in studies requiring the animals to drink or ingest the opiate because it is not as bitter as the opiate salts, i.e., morphine sulfate.

Physical properties of Etonitazene: (1)ACD/LogP: 5.16; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.08; (4)ACD/LogD (pH 7.4): 2.8; (5)ACD/BCF (pH 5.5): 4.08; (6)ACD/BCF (pH 7.4): 21.3; (7)ACD/KOC (pH 5.5): 12.7; (8)ACD/KOC (pH 7.4): 66.25; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 76.11 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 113.75 cm3; (15)Molar Volume: 336.5 cm3; (16)Polarizability: 45.09×10-24cm3; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 305 °C; (20)Enthalpy of Vaporization: 86.85 kJ/mol; (21)Boiling Point: 580.7 °C at 760 mmHg; (22)Vapour Pressure: 1.78E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c3ccc1c(nc(n1CCN(CC)CC)Cc2ccc(OCC)cc2)c3
(2)InChI: InChI=1/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
(3)InChIKey: PXDBZSCGSQSKST-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
(5)Std. InChIKey: PXDBZSCGSQSKST-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 250ug/kg (0.25mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION Chimica Therapeutica. Vol. 2, Pg. 16, 1967.