EDDHSA - CAS 57368-07-7

Catalog:	BB066271
Product Name:	EDDHSA
CAS:	57368-07-7
Synonyms:	α,α'-(1,2-Ethanediyldiimino)bis[2-hydroxy-5-sulfo-benzeneacetic Acid; N,N-Ethylenebis[2-(2-hydroxy-5-sulfophenyl)glycine; N,N'-Ethylenebis[2-(2-hydroxy-5-sulfophenyl)glycine

Technical Data

IUPAC Name:	2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-sulfophenyl)acetic acid
Description:	EDDHSA is an analog of EDDHA (E335100) and is used to form the iron chelate EDDHSA/Fe3+, which is used as a soil fertilizer to treat iron chlorosis in plants growing in calcareous soils.
Molecular Weight:	520.49
Molecular Formula:	C18H20N2O12S2
Canonical SMILES:	C1=CC(=C(C=C1S(=O)(=O)O)C(C(=O)O)NCCNC(C2=C(C=CC(=C2)S(=O)(=O)O)O)C(=O)O)O
InChI:	InChI=1S/C18H20N2O12S2/c21-13-3-1-9(33(27,28)29)7-11(13)15(17(23)24)19-5-6-20-16(18(25)26)12-8-10(34(30,31)32)2-4-14(12)22/h1-4,7-8,15-16,19-22H,5-6H2,(H,23,24)(H,25,26)(H,27,28,29)(H,30,31,32)
InChI Key:	GOPWHIPESJZSFI-UHFFFAOYSA-N
Melting Point:	>254°C (dec.)
Solubility:	Aqueous Acid (Slightly), Aqueous Base (Slightly)
Appearance:	Pale Yellow to Pale Beige Solid
Storage:	-20°C, Hygroscopic
References:	Yunta, F., et al. Inorg. Chem., 42, 5412 (2003); Alvarez-Fernandez, A., et al. Plant Soil, 24, 129 (2002); Alvarez-Fernandez, A., et al. J. Agr. Food Chem., 50, 284 (2002).

Complexity:	854
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	520.04576642
Formal Charge:	0
Heavy Atom Count:	34
Hydrogen Bond Acceptor Count:	14
Hydrogen Bond Donor Count:	8
Isotope Atom Count:	0
Monoisotopic Mass:	520.04576642
Rotatable Bond Count:	11
Topological Polar Surface Area:	265Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	-4.7