Basic information
- CAS
482-54-2- Standard SMILES
O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O- InChIKey
FCKYPQBAHLOOJQ-UHFFFAOYSA-N- Molecular formula
- C14H22N2O8
- Average molar mass
- 346.33 g/mol
- Monoisotopic mass
- 346.13761566
Overview
Cyclohexane-1,2-diaminetetraacetic acid is an organooxygen compound. It is functionally related to a tetracarboxylic acid.
Names & identifiers
- Preferred name
- 1,2-Diaminocyclohexane-N,N,N',N'-tetraacetic acid
- IUPAC
- 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
- English name
- CDTA
- Molecular formula
- C14H22N2O8
- Molecular weight
- 346.33
Names & synonyms
482-54-2CyDTAKomplexon IVOCTAGlycine, N,N'-1,2-cyclohexanediylbis[N-(carboxymethyl)-Cyclohexanediamine tetraacetic acido-Cyclohexanediaminetetraacetic acidCHEL 6001,2-Cyclohexanediaminetetraacetic acid1,2-Diaminocyclohexanetetraacetic acid1,2-Cyclohexylenediaminetetraacetic acid1,2-Diaminocyclohexane-N,N,N',N'-tetraacetic acid
Show more names
TRANS-1,2-CYCLOHEXANEDIAMINETETRAACETIC ACIDINBCKSBCchel600idranal ivTRANS-CDTATitriplexIVcomplexoniv
DTXSID80862002Glycine, N,N'-1,2-cyclohexanediylbis(N-(carboxymethyl)-RefChem:1052219DTXCID10810839207-582-71,2-Cyclohexylenedinitrilotetraacetic acidCDTACGTA
Database identifiers
- CAS
482-54-2- PubChem CID
Properties
Computed structural properties
- XLogP
- -4.5
- Topological polar surface area
- 156 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 419
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Amino Carboxylic Acids
CosmeticsChelating
Physical DescriptionTan solid; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- 215 °C · 215 °C
- Boiling point
- 481.08 °C · 481.08°C (rough estimate)
- Density
- 1.253 · 1.2530 (rough estimate)
- refractive index
- 1.511 · 1.5110 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 1.78 · 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
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 96.9% (63 of 65) of all reports.
Not Classified
Aggregated GHS information provided per 65 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
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 SummaryCauses 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 CategoriesNot Classified
Toxicology
TreatmentThe antibiotics metronidazole and vancomycin have been shown to be effective against Clostridium difficile. (L1730)
Health EffectsToxins A is an enterotoxin from Clostridium difficile and causes antibiotic-associated diarrhea and pseudomembranous colitis. (A341 , A340, L1730)
Exposure RoutesIngestion (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)
Chemistry & industry
Pharmacology
Metabolism/Metabolites
Free toxin may be removed by opsonization via the reticuloendothelial system (primarily the liver and kidneys) or it may be degraded through cellular internalization via the lysosomes. Lysosomes are membrane-enclosed organelles that contain an array of digestive enzymes, including several proteases.
Uses & manufacturing
UsesToxins A and B are toxins from Clostridium difficile; they are the major pathogenicity factors of the antibiotic-associated diarrhea and the pseudomembranous colitis. (A341 , A340)
Use ClassificationCosmetics -> Chelating
General Manufacturing InformationGlycine, N,N'-1,2-cyclohexanediylbis[N-(carboxymethyl)-: ACTIVE
Applications
Uses1,2-Cyclohexylenedinitrilotetraacetic Acid is used as a chelating agent in the phytoextraction of Ni from contaminated soil.
Upstream & downstream products
Upstream raw materials
Suppliers1 total
ETA SCIENTIFIC Co.,Ltd[email protected]
Additional notes
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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