1,2-Diaminocyclohexane-N,N,N',N'-tetraacetic acid

octa · TRANS-1,2-CYCLOHEXANEDIAMINETETRAACETIC ACID · cgta · INBC · KSBC · chel600 · idranal iv · TRANS-CDTA

https://huagongshe.com/en/chemical/10213

1,2-Diaminocyclohexane-N,N,N',N'-tetraacetic acid molecular structure

Identifiers & Physical Properties

CAS No.	482-54-2
Molecular formula	C14H22N2O8
Average molar mass	346.33 g/mol
Monoisotopic mass	346.13761566 g/mol
SMILES	O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
InChIKey	FCKYPQBAHLOOJQ-UHFFFAOYSA-N
PubChem CID	10213
ChEBI	CHEBI:188859
EC No.	207-582-7
DTXSID	DTXSID80862002

Chemical & Physical Properties

XLogP	-4.5
Topological polar surface area	156
Hydrogen bond donors	4
Hydrogen bond acceptors	10
Rotatable bonds	10
Heavy atoms	24
Formal charge	0
Complexity	419
Chemical classes	Nitrogen Compounds -> Amino Carboxylic Acids
Cosmetics	Chelating
Physical Description	Tan solid[Acros Organics MSDS]
Melting point	215 °C
Boiling point	481.08°C (rough estimate)
Density	1.2530 (rough estimate)
Refractive index	1.5110 (estimate)
Storage conditions	Sealed in dry,Room Temperature
pKa (acidity coefficient)	1.78±0.10(Predicted)
Cosmetics Ingredients Functions	CHELATING
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)
InChIKey	FCKYPQBAHLOOJQ-UHFFFAOYSA-N
SMILES	C1(N(CC(O)=O)CC(O)=O)CCCCC1N(CC(O)=O)CC(O)=O
LogP (partition coefficient)	0.070 (est)
FDA UNII	JD2BU42P20
EPA Substance Registry System	Glycine, N,N'-1,2-cyclohexanediylbis[N-(carboxymethyl)- (482-54-2)
GHS pictogram	GHS07
Signal word	Warning
GHS hazard statements	H302
GHS precautionary statements	P264-P270-P301+P312-P330-P501
RTECS number	AG5000000
TSCA inventory status	TSCA listed

Safety & Regulations

GHS classification	This chemical does not meet GHS hazard criteria for 96.9% (63 of 65) of all reports.Not ClassifiedAggregated GHS information provided per 65 reports by companies from 3 notifications to the ECHA C&L Inventory.
Regulatory information	Chemical: Glycine, N,N'-1,2-cyclohexanediylbis[N-(carboxymethyl)-Glycine, N,N'-1,2-cyclohexanediylbis[N-(carboxymethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards summary	Causes convulsions, aggression, and chronic pulmonary edema in intraperitoneal lethal-dose studies of rats (LD50 = 413 mg/kg)[RTECS] May cause mild irritation[Acros Organics MSDS] See Edetic acid. See 1,3-Cyclohexanediamine.
Hazard Classes and Categories	Not Classified
Treatment	The antibiotics metronidazole and vancomycin have been shown to be effective against Clostridium difficile. (L1730)
Health effects	Toxins A is an enterotoxin from Clostridium difficile and causes antibiotic-associated diarrhea and pseudomembranous colitis. (A341 , A340, L1730)
Exposure routes	Ingestion (L1816)inhalation (L1816)dermal (L1816)
Toxicity summary	Rho GTPases are activated by glucosylation (for example RhoA at Thr37). The toxins catalyze the transfer of a glucosyl moiety from UDP-glucose to the Rho GTPases. The covalent attachment of the glucose moiety to a conserved threonine within the effector region of the GTPases renders the Rho-GTPases functionally inactive. As a consequence, the actin cytoskeleton is disaggregated and this is accompanied by cell rounding and formation of an arborized morphology. (A341, A340)
Signs and Symptoms	Symptoms of Clostridium difficile infection include bloating, constipation, and diarrhea with abdominal pain, which may become severe. Latent symptoms often mimic some flu-like symptoms. (L1730)
Carcinogen Classification	No indication of carcinogenicity to humans (not listed by IARC).

Applications & Uses

Uses

1,2-Cyclohexylenedinitrilotetraacetic Acid is used as a chelating agent in the phytoextraction of Ni from contaminated soil.