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923-73-9 molecular structure
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2-[(2-{2-[bis(carboxymethyl)amino]ethoxy}ethyl)(carboxymethyl)amino]acetic acid

ChemBase ID: 162159
Molecular Formular: C12H20N2O9
Molecular Mass: 336.2952
Monoisotopic Mass: 336.11688023
SMILES and InChIs

SMILES:
N(CCOCCN(CC(=O)O)CC(=O)O)(CC(=O)O)CC(=O)O
Canonical SMILES:
OC(=O)CN(CC(=O)O)CCOCCN(CC(=O)O)CC(=O)O
InChI:
InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKey:
SLVOVFVZZFUEAS-UHFFFAOYSA-N

Cite this record

CBID:162159 http://www.chembase.cn/molecule-162159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-{2-[bis(carboxymethyl)amino]ethoxy}ethyl)(carboxymethyl)amino]acetic acid
IUPAC Traditional name
baeta
Synonyms
N,N’-(Oxydi-2,1-ethanediyl)bis[N-(carboxymethyl)-glycine
[Oxybis(ethylenenitrilo)]tetra-acetic Acid 2,2-Bis[bis(carboxymethyl)amino]diethyl Ether
Diaminodiethylethertetraacetic Acid
EEDTA
Bis(2-aminoethyl) Ether N,N,N',N'-Tetraacetic Acid
CAS Number
923-73-9
PubChem SID
162256294
PubChem CID
13540

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B403000 external link Add to cart
PubChem 13540 external link
Data Source Data ID Price
TRC
B403000 external link Add to cart Please log in.
Data Source Data ID
PubChem 13540 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8994616  H Acceptors 11 
H Donor LogD (pH = 5.5) -12.118697 
LogD (pH = 7.4) -14.541859  Log P -7.710039 
Molar Refractivity 73.3891 cm3 Polarizability 29.071844 Å3
Polar Surface Area 164.91 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B403000 external link
A calcium selective chelating agent.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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