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67401-50-7 molecular structure
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tetrasodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate dihydrate

ChemBase ID: 105396
Molecular Formular: C10H16N2Na4O10
Molecular Mass: 416.20052
Monoisotopic Mass: 416.03957185
SMILES and InChIs

SMILES:
O.O.[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
Canonical SMILES:
[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].O.O.[Na+].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C10H16N2O8.4Na.2H2O/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*1H2/q;4*+1;;/p-4
InChIKey:
KSYNLCYTMRMCGG-UHFFFAOYSA-J

Cite this record

CBID:105396 http://www.chembase.cn/molecule-105396.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrasodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate dihydrate
IUPAC Traditional name
tetrapotassium ion(4-) edta dihydrate
Synonyms
EDTA-Na4
ETHYLENEDIAMINE TETRAACETIC ACID TETRASODIUM SALT HYDRATE
Versene
EDTA, TETRASODIUM SALT DIHYDRATE
CAS Number
67401-50-7
EC Number
200-449-4
PubChem SID
162092686
PubChem CID
21917311

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21917311 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 105.694 cm3 Polarizability 24.221308 Å3
Polar Surface Area 167.0 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
> 300 °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
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
Download 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
R:36/37/38-58 expand Show data source
Safety Statements
S:20-25-26-29-29-37/39-61 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
Purity
90-95% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02194660 external link
Cell Culture Reagent
Purity: 99%
Tetrasodium Salt
MP Biomedicals - 05205218 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02160054 external link
Tetrasodium Salt
Purity: 90-95%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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