EPA Genetic Toxicology Program.

The Etretinate is an organic compound with the formula C₂₃H₃₀O₃. The IUPAC name of this chemical is ethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate. With the CAS registry number 54350-48-0, it is also named as Tigason. The product's categories are Aromatics Compounds; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals; Retinoids; API. Besides, it is a crystalline solid, which is used to treat severe psoriasis.

Physical properties about Etretinate are: (1)ACD/LogP: 6.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.77; (4)ACD/LogD (pH 7.4): 6.77; (5)ACD/BCF (pH 5.5): 82447.64; (6)ACD/BCF (pH 7.4): 82447.64; (7)ACD/KOC (pH 5.5): 114968.87; (8)ACD/KOC (pH 7.4): 114968.87; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 35.53 Å²; (12)Index of Refraction: 1.544; (13)Molar Refractivity: 111.25 cm³; (14)Molar Volume: 352.2 cm³; (15)Polarizability: 44.1×10^-24cm³; (16)Surface Tension: 34.9 dyne/cm; (17)Density: 1.006 g/cm³; (18)Flash Point: 219.4 °C; (19)Enthalpy of Vaporization: 77.63 kJ/mol; (20)Boiling Point: 506.4 °C at 760 mmHg; (21)Vapour Pressure: 2.22E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C=C(C=CC=C(C=Cc1c(cc(OC)c(c1C)C)C)C)C
(2)InChI: InChI=1/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3
(3)InChIKey: HQMNCQVAMBCHCO-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3
(5)Std. InChIKey: HQMNCQVAMBCHCO-UHFFFAOYSA-N

The toxicity data is as follows: