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The Irkutin, with the CAS registry number 55543-68-5, is also known as Acetic acid, (2-methylphenoxy)-, compd. with 2,2',2''-nitrilotris(ethanol) (1:1). This chemical's molecular formula is C15H25NO6 and molecular weight is 315.36. What's more, its systematic name is (2-Methylphenoxy)acetic acid - 2,2',2''-nitrilotriethanol (1:1). Its classification codes are: Drug/Therapeutic Agent.
Physical properties of Irkutin are: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.46; (4)ACD/LogD (pH 7.4): -1.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.24; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Flash Point: 115.7 °C; (14)Enthalpy of Vaporization: 55.73 kJ/mol; (15)Boiling Point: 288.4 °C at 760 mmHg; (16)Vapour Pressure: 0.00109 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)COc1ccccc1C.OCCN(CCO)CCO
(2)InChI: InChI=1/C9H10O3.C6H15NO3/c1-7-4-2-3-5-8(7)12-6-9(10)11;8-4-1-7(2-5-9)3-6-10/h2-5H,6H2,1H3,(H,10,11);8-10H,1-6H2
(3)InChIKey: YUXPJMWDDQCARU-UHFFFAOYAZ
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 2gm/kg (2000mg/kg) | German Offenlegungsschrift Patent Document. Vol. #2432393, | |
mouse | LD50 | intravenous | 1300mg/kg (1300mg/kg) | German Offenlegungsschrift Patent Document. Vol. #2432393, | |
mouse | LD50 | oral | 2600mg/kg (2600mg/kg) | German Offenlegungsschrift Patent Document. Vol. #2432393, | |
rabbit | LD50 | intravenous | 1250mg/kg (1250mg/kg) | German Offenlegungsschrift Patent Document. Vol. #2432393, | |
rat | LD50 | oral | 4500mg/kg (4500mg/kg) | German Offenlegungsschrift Patent Document. Vol. #2432393, |