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62-33-9 molecular structure
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2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid

ChemBase ID: 849
Molecular Formular: C10H16N2O8
Molecular Mass: 292.24264
Monoisotopic Mass: 292.09066548
SMILES and InChIs

SMILES:
OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
Canonical SMILES:
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChI:
InChI=1S/C10H16N2O8/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)
InChIKey:
KCXVZYZYPLLWCC-UHFFFAOYSA-N

Cite this record

CBID:849 http://www.chembase.cn/molecule-849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid
IUPAC Systematic name
2-({2-[Bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid
IUPAC Traditional name
edetic acid
edta
Brand Name
Endrate
Cheladrate
Havidote
Titriplex
Versenate
Synonyms
CaEDTA
Calcium Disodium Versenate
Calcium Disodium Edetate (JAN)
Calcium disodium versenate (TN)
Edetate calcium disodium (USP)
EDT
Edetate Calcium
EDTA
Edetic Acid
Ethylenedinitrilotetraacetic acid
(Ethylenedinitrilo)tetraacetic acid
Edathamil
ETHYLENEDIAMINE TETRAACETIC ACID FREE ACID
ETHYLENEDIAMINETETRAACETIC ACID, ACS
Edetic acid
Ethylenedinitrilo-tetraacetic acid
Versene
ETHYLENEDIAMINE TETRAACETIC ACID
Ethylenediaminetetraacetic acid
Diaminoethane-tetraacetic acid
Ethylenediaminetetraacetic acid solution
Ethylenediaminetetraacetic acid
Ethylendiamin-tetraessigsäure
N,N’-1,2-Ethanediylbis[N-(carboxymethyl)glycine
Celon ATH
Cheelox
Endrate
Ethylene-N,N'-biscarboxymethyl-N,N'-diglycine
Sequestric Acid
Sequestrol
Titriplex
Trilon BW
Trilon BX
Ethylenediamine-N,N,N',N'-tetraacetic Acid
EDTA solution
Ethylenediaminetetraacetic acid, ACS
EDTA
亚乙基二次氮基四乙酸
依地酸
乙二胺四乙酸
EDTA 溶液
乙二胺四乙酸
IDRANAL™ II
乙二胺四乙酸, ACS
乙二胺四乙酸 溶液
CAS Number
62-33-9
60-00-4
EC Number
231-791-2
200-449-4
MDL Number
MFCD00003541
Beilstein Number
1716295
Merck Index
143517
PubChem SID
24844908
24844907
24894634
24894707
24894713
24894664
46508301
24845553
160964312
24867047
24894705
PubChem CID
6049
CHEBI ID
42191
ATC CODE
V03AB03
CHEMBL
858
Chemspider ID
5826
DrugBank ID
DB00974
Gmelin ID
144943
KEGG ID
D00052
MeSH Name
Edetic+Acid
Unique Ingredient Identifier
9G34HU7RV0
Wikipedia Title
Ethylenediaminetetraacetic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 1.486185  H Acceptors 10 
H Donor LogD (pH = 5.5) -10.586659 
LogD (pH = 7.4) -14.721412  Log P -5.221795 
Molar Refractivity 62.3456 cm3 Polarizability 24.69443 Å3
Polar Surface Area 155.68 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 
Log P -1.25  LOG S -1.5 
Solubility (Water) 9.26e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
0.1 M NaOH: soluble0.1 M at 20 °C, clear, colorless expand Show data source
1000000 mg/L at 25 oC [MEYLAN,WM et al. (1996)] expand Show data source
3 M NaOH: soluble100 mg/mL expand Show data source
Apperance
Colourless crystals expand Show data source
crystalline expand Show data source
powder expand Show data source
Powder expand Show data source
Melting Point
250 °C (dec.)(lit.) expand Show data source
ca 245°C dec. expand Show data source
ca. 220 °C with decomposition expand Show data source
Flash Point
> 100 °C (closed cup and DIN 51758) expand Show data source
Auto Ignition Point
> 200 °C (DIN 51794) expand Show data source
Density
860 mg mL-1 (at 20 °C) expand Show data source
ca. 650 kg/m3 (bulk density) expand Show data source
Refractive Index
n20/D 1.363 expand Show data source
Partition Coefficient
-0.836 expand Show data source
Absorption Wavelength
λ: 260 nm Amax: ≤1.00 expand Show data source
λ: 280 nm Amax: ≤0.05 expand Show data source
λ: 280 nm Amax: ≤0.25 expand Show data source
Hydrophobicity(logP)
-2.6 expand Show data source
pKa
1.782 expand Show data source
pKb
12.215 expand Show data source
Std enthalpy of combustion
-4.4617–-4.4545 MJ mol-1 expand Show data source
Std enthalpy of formation
-1.7654–-1.7580 MJ mol-1 expand Show data source
pH
2.8-3.1 (20 °C, saturated aqueous solution) expand Show data source
8.0±0.2 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
AH4025000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
36 expand Show data source
R:36/37/38-58 expand Show data source
r36 expand Show data source
Safety Statements
26 expand Show data source
S:20-25-26-29-29-37/39-61 expand Show data source
S:20-25-26-29-37/39-61 expand Show data source
s2, s26 expand Show data source
EU Classification
M7 expand Show data source
EU Hazard Identification Number
13 expand Show data source
Emergency Response Guidebook(ERG) Number
171 expand Show data source
TSCA Listed
expand Show data source
EU Index
607-429-00-8 expand Show data source
GHS Pictograms
GHS exclamation mark expand Show data source
GHS07 expand Show data source
GHS Signal Word
WARNING expand Show data source
Warning expand Show data source
NFPA704
NFPA 704 diagram
0
1
0
expand Show data source
LD50
2.580 g kg-1 (oral, rat) expand Show data source
GHS Hazard statements
319 expand Show data source
H319 expand Show data source
GHS Precautionary statements
305+351+338 expand Show data source
P280-P264-P305+P351+P338-P337+P313 expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Admin Routes
Intramuscular expand Show data source
Intravenous expand Show data source
Purity
≥99.5% expand Show data source
≥98% (complexometric) expand Show data source
≥98.0% (KT) expand Show data source
≥98.5% expand Show data source
≥99% (titration) expand Show data source
≥99.0% expand Show data source
≥99.0% (KT) expand Show data source
≥99.5% expand Show data source
≥99.995% expand Show data source
95+% expand Show data source
99% expand Show data source
99.4+% expand Show data source
99.4-100.6% expand Show data source
99.995% trace metals basis expand Show data source
Concentration
~0.5 M in H2O expand Show data source
0.02% in DPBS (0.5 mM) expand Show data source
Grade
ACS expand Show data source
ACS reagent expand Show data source
anhydrous expand Show data source
ELECTROPHORESIS expand Show data source
for complexometry expand Show data source
for molecular biology expand Show data source
purified grade