The CAS register number of Niclosamide ethanolamine salt is 1420-04-8. It also can be called as 5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide 2-aminoethanol salt and the IUPAC name about this chemical is 2-aminoethanol; 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide. The molecular formula about this chemical is C13H8Cl2N2O4.C2H7NO and the molecular weight is 388.20. Classification code about this chemical are Agricultural Chemical, Insect attractant, repellent and chemosterilant, Molluscicide, Reproductive Effect and Tumor data. This chemical is mainly used as molluscicide for control of water snails (intermediate hosts to causal organism of bilharziasis (schistosomiasis) & liver fluke infection) & sea lamprey.
Physical properties about Niclosamide ethanolamine salt are: (1)ACD/LogP: 6.24; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.71; (4)ACD/LogD (pH 7.4): 3.68; (5)#H bond acceptors: 7; (6)#H bond donors: 4; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 124.66Å2; (9)Flash Point: 309 °C; (10)Enthalpy of Vaporization: 92.24 kJ/mol; (11)Boiling Point: 587.3 °C at 760 mmHg; (12)Vapour Pressure: 1.23E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc(ccc2/N=C(\O)c1cc(Cl)ccc1O)[N+]([O-])=O.CCCN
(2)InChI: InChI=1/C13H8Cl2N2O4.C3H9N/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15;1-2-3-4/h1-6,18H,(H,16,19);2-4H2,1H3
(3)InChIKey: WAALPLDKIXSVDW-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C13H8Cl2N2O4.C3H9N/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15;1-2-3-4/h1-6,18H,(H,16,19);2-4H2,1H3
(5)Std. InChIKey: WAALPLDKIXSVDW-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | intraperitoneal | 250mg/kg (250mg/kg) | Guide to the Chemicals Used in Crop Protection. Vol. 6, Pg. 126, 1973. | |
rat | LD50 | oral | 500mg/kg (500mg/kg) | "Agricultural Chemicals," Thomson, W.T., 4 vols., Fresno, CA, Thomson Publications, 1976/77 revisionVol. 3, Pg. 103, 1976/1977. |
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