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67989-88-2

Basic Information
CAS No.: 67989-88-2
Name: Ethylenediaminetetraacetate-copper-ammonia complex
Molecular Structure:
Molecular Structure of 67989-88-2 (Ethylenediaminetetraacetate-copper-ammonia complex)
Formula: C10H12 Cu N2 O8 . 2 H4 N
Molecular Weight: 387.84
Synonyms: Ammonium[(ethylenedinitrilo)tetraacetato]cuprate(II) (7CI);Cuprate(2-),[[N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycinato]](4-)-N,N',O,O',ON,ON']-,diammonium, (OC-6-21)-;Cuprate(2-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-kO)methyl]glycinato-kN,kO]](4-)]-, diammonium, (OC-6-21)- (9CI);Versene AG;
EINECS: 268-018-3
Boiling Point: 614.2 °Cat760mmHg
Flash Point: 325.2 °C
Solubility: 732g/L at 20℃
Safety: S24/25
PSA: 139.34000
LogP: -4.26910
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Specification

The Ethylenediaminetetraacetate-copper-ammonia complex, with its cas registry number 67989-88-2, has the IUPAC name of copper; azane; 2-[carboxymethyl-[2-[carboxymethyl-(2-oxido-2-oxoethyl)amino]ethyl]amino]acetate. And it belongs to the product categories which are organometallics. When you are dealing with it, remember to avoid contacting with skin and eyes.

The characteristics of this chemical are as follows: (1)ACD/LogP: -0.43; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -5.49; (4)ACD/LogD (pH 7.4): -5.92; (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: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 133.68; (13)Flash Point: 325.2 °C; (14)Enthalpy of Vaporization: 99.5 kJ/mol; (15)Boiling Point: 614.2 °C at 760 mmHg; (16)Vapour Pressure: 1.15E-16 mmHg at 25°C; (17)Exact Mass: 387.057715; (18)MonoIsotopic Mass: 387.057715; (19)Topological Polar Surface Area: 163; (20)Heavy Atom Count: 23; (21)Formal Charge: 0; (22)Complexity: 336.

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].N.N.[Cu+2]
(2)InChI: InChI=1S/C10H16N2O8.Cu.2H3N/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);;2*1H3/q;+2;;/p-2
(3)InChIKey: QWQCKWBAUUOYMU-UHFFFAOYSA-L