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207386-87-6 molecular structure
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trisodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(2-hydroxyethyl)amino)acetate hydrate

ChemBase ID: 148398
Molecular Formular: C10H17N2Na3O8
Molecular Mass: 362.21989
Monoisotopic Mass: 362.06779836
SMILES and InChIs

SMILES:
C(CN(CC(=O)[O-])CC(=O)[O-])N(CCO)CC(=O)[O-].O.[Na+].[Na+].[Na+]
Canonical SMILES:
OCCN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+]
InChI:
InChI=1S/C10H18N2O7.3Na.H2O/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19;;;;/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19);;;;1H2/q;3*+1;/p-3
InChIKey:
FHGJYTNPLCNRLG-UHFFFAOYSA-K

Cite this record

CBID:148398 http://www.chembase.cn/molecule-148398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(2-hydroxyethyl)amino)acetate hydrate
IUPAC Traditional name
trisodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(2-hydroxyethyl)amino)acetate hydrate
Synonyms
N-(2-Hydroxyethyl)ethylenediaminetriacetic acid trisodium salt hydrate
N-羟乙基乙二胺三乙酸 三钠盐 水合物
CAS Number
207386-87-6
EC Number
205-381-9
MDL Number
MFCD00150694
PubChem SID
24849938
162242574
PubChem CID
16211347

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
161535 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211347 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.87727237  H Acceptors
H Donor LogD (pH = 5.5) -7.806957 
LogD (pH = 7.4) -11.070943  Log P -5.0713086 
Molar Refractivity 95.0646 cm3 Polarizability 24.317133 Å3
Polar Surface Area 147.1 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
288 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Linear Formula
HOCH2CH2N(CH2CO2Na)CH2CH2N(CH2CO2Na)2 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 161535 external link
Packaging
1 kg in poly bottle
5 g in glass bottle
100 g in poly bottle
3 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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