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20824-56-0 molecular structure
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diammonium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate

ChemBase ID: 295354
Molecular Formular: C10H22N4O8
Molecular Mass: 326.30368
Monoisotopic Mass: 326.14376368
SMILES and InChIs

SMILES:
C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[NH4+].[NH4+]
Canonical SMILES:
[O-]C(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)[O-].[NH4+].[NH4+]
InChI:
InChI=1S/C10H16N2O8.2H3N/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*1H3
InChIKey:
KYQODXQIAJFKPH-UHFFFAOYSA-N

Cite this record

CBID:295354 http://www.chembase.cn/molecule-295354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diammonium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate
IUPAC Traditional name
diammonium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate
Synonyms
EDTA diammonium salt dihydrate
Ethylenediaminetetraacetic acid diammonium salt hydrate
乙二胺四乙酸二铵盐水合物
CAS Number
20824-56-0
EC Number
244-063-4
MDL Number
MFCD00150463
Beilstein Number
7785165
PubChem SID
180680885
PubChem CID
2734667

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 2734667 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 24.457794 Å3 Polar Surface Area 161.34 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 
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 84.0198 cm3

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
TSCA Listed
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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