PFAS
全球PFAS筛查数据库
碘曲仑
Iotrolan
2,4,6-三碘-5-[甲基-[3-[甲基-[2,4,6-三碘-3,5-双(1,3,4-三羟基丁-2-基氨基甲酰基)苯基]氨基]-3-氧代丙酰]氨基]-N,N'-双(1,3,4-三羟基丁-2-基)苯-1,3-二甲酰胺, DL-3117, Iotrol, Isovist, iotrolan, Iotrovist, SH 437
CAS号: 79770-24-4
IUPAC名称: 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
分子式: C37H48I6N6O18
分子量: 1626.23
InChI: InChI=1S/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)
InChIKey: XUHXFSYUBXNTHU-UHFFFAOYSA-N
SMILES: CN(C1=C(C(=C(C(=C1I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I)C(=O)CC(=O)N(C)C2=C(C(=C(C(=C2I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I
EINECS: -
