calcium disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate

• ChemBase编号: 155365
• 分子式: C10H12CaN2Na2O8
• 平均质量: 374.26842
• 单一同位素质量: 374.0014949
• SMILES: C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Ca+2]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Ca+2]
• InChI: InChI=1S/C10H16N2O8.Ca.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;+2;2*+1/p-4
• InChIKey: SHWNNYZBHZIQQV-UHFFFAOYSA-J

名称和登记号

名称

• IUPAC标准名: calcium disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate
• IUPAC传统名: calcium disodium ion(4-) edta
• 别名: EDTA 钙二钠盐; 依地酸; 四乙酸二氨基乙烯 钙二钠盐; 乙二胺四乙酸 钙二钠盐; (Ethylenedinitrilo)tetraacetic acid calcium disodium salt; EDTA calcium disodium salt; Edathamil; Ethylenediaminetetraacetic acid calcium disodium salt

登记号

• CAS号: 62-33-9
• EC号: 200-529-9
• MDL号: MFCD00148919
• PubChem SID: 162249503
• PubChem CID: 6093170

理论计算性质

• Acid pKa: 1.486185
• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): -10.586659
• LogD (pH = 7.4): -14.721412
• Log P: -5.221795
• 摩尔折射率: 105.694 cm^3
• 极化性: 24.221308 Å^3
• 极化表面积: 167.0 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 线性分子式: C10H12N2O8CaNa2

详细说明

Sigma Aldrich - ED2SC

Application
Used to eliminate enzyme inhibition by traces of heavy metals, and to inhibit enzymes that require divalent cations as cofactors. As this form is already chelated with Ca2+, it is selective for divalent cations with greater affinity for EDTA, which it will exchange for Ca2+.