PFAS
全球PFAS筛查数据库
百里酚酞氨羧络合钠盐
Thymolphthalein complexone disodium salt
麝香草酚酞氨羧络合钠盐, EINECS 287-117-2, Thymolphthalein complexone disodium salt, Disodium N,N'-(bis((6-hydroxy-5-isopropyl-2-methylphen-3,1-ylene)methylene)(3-oxo-1(3H)-isobenzofuranylidene))bis(N-(carboxymethyl)aminoacetate)
CAS号: 85409-48-9
IUPAC名称: sodium 2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxymethyl)amino]acetate
分子式: C38H43N2NaO12
分子量: 742.74400
InChI: InChI=1S/C38H44N2O12.Na/c1-19(2)24-11-29(21(5)26(35(24)49)13-39(15-31(41)42)16-32(43)44)38(28-10-8-7-9-23(28)37(51)52-38)30-12-25(20(3)4)36(50)27(22(30)6)14-40(17-33(45)46)18-34(47)48;/h7-12,19-20,49-50H,13-18H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+1/p-1
InChIKey: MXUYBRLIRUUWCC-UHFFFAOYSA-M
SMILES: CC1=C(C=C(C(=C1CN(CC(=O)O)CC(=O)O)O)C(C)C)C2(C3=CC=CC=C3C(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CN(CC(=O)O)CC(=O)[O-])C.[Na+]
EINECS: -
