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79770-24-4

Basic Information
CAS No.: 79770-24-4
Name: Iotrolan
Molecular Structure:
Molecular Structure of 79770-24-4 (Iotrolan)
Formula: C37H48I6N6O18
Molecular Weight: 1626.24
Synonyms: Compound ZK39482;Iotrol;Iotrolan;Iotrovist;Isovist;Isovist 240;Isovist 280;Isovist300;SHL 437AA;ZK 39482;
Density: 2.316 g/cm3
Boiling Point: 1390.4 °C at 760 mmHg
Flash Point: 794.7 °C
PSA: 399.78000
LogP: -2.33070
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Specification

The Iotrolan with the CAS number 79770-24-4 is also called Compound ZK39482. The IUPAC name is 2,4,6-triiodo-5-[methyl-[3-oxo-3-[2,4,6-triiodo-N-methyl-3,5-bis(1,3,4-trihydroxybutan-2-ylcarbamoyl)anilino]propanoyl]amino]-1-N,3-N-bis(1,3,4-trihydroxybutan-2-yl)benzene-1,3-dicarboxamide. Its molecular formula is C37H48I6N6O18. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: -5.21; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -5.5; (4)ACD/LogD (pH 7.4): -7; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 24; (10)#H bond donors: 16; (11)#Freely Rotating Bonds: 36; (12)Polar Surface Area: 232.62 Å2; (13)Index of Refraction: 1.761; (14)Molar Refractivity: 289.39 cm3; (15)Molar Volume: 702 cm3; (16)Polarizability: 114.72×10-24cm3; (17)Surface Tension: 96.4 dyne/cm; (18)Enthalpy of Vaporization: 221.03 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic2c(c(I)c(c(I)c2N(C(=O)CC(=O)N(c1c(I)c(C(=O)NC(C(O)CO)CO)c(I)c(C(=O)NC(C(O)CO)CO)c1I)C)C)C(=O)NC(C(O)CO)CO)C(=O)NC(C(O)CO)CO
(2)InChI: InChI=1/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)
(3)InChIKey: XUHXFSYUBXNTHU-UHFFFAOYAG

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intravenous > 32gm/kg (32000mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 25, Pg. 815, 1994.
mouse LD50 intravenous > 56gm/kg (56000mg/kg)   Radiology. Vol. 142, Pg. 115, 1982.
mouse LD50 oral > 32gm/kg (32000mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 18, Pg. 1030, 1987.
mouse LD50 subcutaneous > 32gm/kg (32000mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 18, Pg. 1030, 1987.
rat LD50 intracrebral 2352mg/kg (2352mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 25, Pg. 815, 1994.
rat LD50 intraperitoneal > 32gm/kg (32000mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 18, Pg. 1030, 1987.
rat LD50 intravenous 27gm/kg (27000mg/kg)   Radiology. Vol. 142, Pg. 115, 1982.
rat LD50 oral > 32gm/kg (32000mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 18, Pg. 1030, 1987.
rat LD50 subcutaneous > 32gm/kg (32000mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 18, Pg. 1030, 1987.
rat LD50 unreported 2354mg/kg (2354mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 93, 1992.