SCOPOLAMINE HYDROBROMIDE TRIHYDRATE

The Scopolamine hydrobromide trihydrate, with the CAS registry number 6533-68-2, is also known as (-)-Scopolamine hydrobromide trihydrate. It belongs to the product categories of Alkaloids; Biochemistry; Tropane Alkaloids. This chemical's molecular formula is C₁₇H₂₈BrNO₇ and molecular weight is 438.31072. Its IUPAC name is called . This chemical's classification codes are Anticholinergic [ophthalmic]; Mutation data; Tumor data.

Physical properties of Scopolamine hydrobromide trihydrate: (1)# of Rule of 5 Violations: 1; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 8; (7)#H bond donors: 7; (8)#Freely Rotating Bonds: 6; (9)Flash Point: 356.1 °C; (10)Enthalpy of Vaporization: 102.76 kJ/mol; (11)Boiling Point: 665.2 °C at 760 mmHg; (12)Vapour Pressure: 1.34E-18 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is very toxic by inhalation, in contact with skin and if swallowed. You must avoid contact with eyes. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br
(2)Isomeric SMILES: CN1[C@@H]2CC(C[C@H]1C3C2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.O.O.O.Br
(3)InChI: InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11?,12-,13-,14+,15?,16?;;;;/m1..../s1
(4)InChIKey: LACQPOBCQQPVIT-BMGYFXACSA-N

The toxicity data is as follows: