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The Demotil is an organic compound with the formula C20H24N.CH3O4S. The IUPAC name of this chemical is 4-benzhydrylidene-1,1-dimethylpiperidin-1-ium; methyl sulfate. With the CAS registry number 62-97-5, it is also named as Ban-Guard. The product's classification codes are Anti-Asthmatic Agents; Autonomic Agents; Bronchodilator agents; Parasympatholytics; Peripheral Nervous System Agents; Respiratory System Agents.
Physical properties about Demotil are: (1)ACD/LogP: 2.20; (2)ACD/LogD (pH 5.5): 2.2; (3)ACD/LogD (pH 7.4): 2.2; (4)ACD/BCF (pH 5.5): 27.51; (5)ACD/BCF (pH 7.4): 27.51; (6)ACD/KOC (pH 5.5): 373.21; (7)ACD/KOC (pH 7.4): 373.21; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-]S(=O)(=O)OC.c3c(\C(=C1/CC[N+](C)(C)CC1)c2ccccc2)cccc3
(2)InChI: InChI=1/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
(3)InChIKey: BREMLQBSKCSNNH-REWHXWOFAY
(4)Std. InChI: InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
(5)Std. InChIKey: BREMLQBSKCSNNH-UHFFFAOYSA-M
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
dog | LDLo | intravenous | 42mg/kg (42mg/kg) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Proceedings of the Society for Experimental Biology and Medicine. Vol. 78, Pg. 576, 1951. |
guinea pig | LD50 | oral | 404mg/kg (404mg/kg) | Proceedings of the Society for Experimental Biology and Medicine. Vol. 78, Pg. 576, 1951. | |
mouse | LD50 | intraperitoneal | 47mg/kg (47mg/kg) | Proceedings of the Society for Experimental Biology and Medicine. Vol. 78, Pg. 576, 1951. | |
mouse | LD50 | intravenous | 4012ug/kg (4.012mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 103, Pg. 100, 1955. | |
mouse | LD50 | oral | 317mg/kg (317mg/kg) | Proceedings of the Society for Experimental Biology and Medicine. Vol. 78, Pg. 576, 1951. | |
rat | LD50 | intravenous | 5mg/kg (5mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE AUTONOMIC NERVOUS SYSTEM: "SMOOTH MUSCLE RELAXANT (MECHANISM UNDEFINED, SPASMOLYTIC)" | Oyo Yakuri. Pharmacometrics. Vol. 23, Pg. 461, 1982. |
rat | LD50 | oral | 1107mg/kg (1107mg/kg) | Proceedings of the Society for Experimental Biology and Medicine. Vol. 78, Pg. 576, 1951. |