482-54-2

Reported in EPA TSCA Inventory.

The 1,2-Cyclohexanediaminetetraacetic acid, with the CAS registry number 482-54-2, is also known as 2,2',2'',2'''-(1,2-Cyclohexanediyldinitrilo)tetraacetic acid. It belongs to the classification code of Chelating Agents. Its EINECS registry number is 207-582-7. This chemical's molecular formula is C₁₄H₂₂N₂O₈ and molecular weight is 346.33. What's more, its IUPAC name is called 2-[[2-[Bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic
acid.

Physical properties about 1,2-Cyclohexanediaminetetraacetic acid are: (1)ACD/LogP: 1.383; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.55; (4)ACD/LogD (pH 7.4): -3.99; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 155.68 Å²; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 79.152 cm³; (15)Molar Volume: 232.643 cm³; (16)Polarizability: 31.378×10^-24cm³; (17)Surface Tension: 81.308 dyne/cm; (18)Density: 1.489 g/cm³; (19)Flash Point: 359.487 °C; (20)Enthalpy of Vaporization: 107.453 kJ/mol; (21)Boiling Point: 670.8 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Uses of 1,2-Cyclohexanediaminetetraacetic acid: it is used to produce other chemicals. For example, it can produce 1,2-diaminocyclohexane-N,N,N',N'-tetraacetic dianhydride. This reaction needs reagent acetic anhydride and solvent pyridine at temperature of 20 °C. The reaction time is 18 hours. The yield is 89 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CN(C1CCCCC1N(CC(=O)O)CC(=O)O)CC(=O)O
(2) InChI: InChI=1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
(3) InChIKey: FCKYPQBAHLOOJQ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	150mg/kg (150mg/kg)		National Technical Information Service. Vol. AD691-490,
rat	LD50	intraperitoneal	413mg/kg (413mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: AGGRESSION LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA	Toxicology Letters. Vol. 32, Pg. 37, 1986.