BHN

2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]ethanoic acid

Created:2010-05-26
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count0
Bond Count53
Aromatic Bond Count12
2D diagram of BHN

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Chemical Component Summary

Name2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]ethanoic acid
SynonymsN,N'-bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid
Systematic Name (OpenEye OEToolkits)2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]ethanoic acid
FormulaC20 H24 N2 O6
Molecular Weight388.414
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CN(Cc1ccccc1O)CCN(Cc2ccccc2O)CC(=O)O
SMILESCACTVS3.370OC(=O)CN(CCN(CC(O)=O)Cc1ccccc1O)Cc2ccccc2O
SMILESOpenEye OEToolkits1.7.0c1ccc(c(c1)CN(CCN(Cc2ccccc2O)CC(=O)O)CC(=O)O)O
Canonical SMILESCACTVS3.370 OC(=O)CN(CCN(CC(O)=O)Cc1ccccc1O)Cc2ccccc2O
Canonical SMILESOpenEye OEToolkits1.7.0 c1ccc(c(c1)C[N@@](CC[N@](Cc2ccccc2O)CC(=O)O)CC(=O)O)O
InChIInChI1.03 InChI=1S/C20H24N2O6/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28)
InChIKeyInChI1.03 GRUVVLWKPGIYEG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 37336
ChEMBL CHEMBL282254