Chlorhexidine Diacetate

The Chlorhexidine acetate, with the CAS registry number 56-95-1, is also known as 1,6-Bis(N5-[p-chlorophenyl]-N1-biguanido)hexane. It belongs to the product category of Organics. Its EINECS number is 200-302-4. This chemical's molecular formula is C₂₂H₃₀Cl₂N₁₀^.2C₂H₄O₂ and molecular weight is 625.55. What's more, its systematic name is 2,2'-(1,6-Hexanediyl)bis(1-{(E)-amino[(4-chlorophenyl)amino]methylene}guanidine) acetate (1:2). Its classification codes are: (1)Drug / Therapeutic Agent; (2)Skin / Eye Irritant. This chemcial is a disinfectant and topical anti-infective agent used also as mouthwash to prevent oral plaque. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from light.

Physical properties of Chlorhexidine acetate are: (1)ACD/LogP: 4.931; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 1.93; (5)ACD/BCF (pH 5.5): 3.29; (6)ACD/BCF (pH 7.4): 3.30; (7)ACD/KOC (pH 5.5): 11.46; (8)ACD/KOC (pH 7.4): 11.47; (9)#H bond acceptors: 10; (10)#H bond donors: 10; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 68.88 Å²; (13)Flash Point: 376.7 °C; (14)Enthalpy of Vaporization: 102.37 kJ/mol; (15)Boiling Point: 699.3 °C at 760 mmHg; (16)Vapour Pressure: 2.11E-19 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is irritating to eyes, respiratory system and skin. It may cause sensitisation by skin contact. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2ccc(N/C(=N/C(=N/CCCCCC/N=C(/N=C(\N)Nc1ccc(Cl)cc1)N)N)N)cc2.O=C(O)C.O=C(O)C
(2)Std. InChI: InChI=1S/C22H30Cl2N10.2C2H4O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)
(3)Std. InChIKey: WDRFFJWBUDTUCA-UHFFFAOYSA-N

The toxicity data is as follows: