2-[(2-{[carboxy(2-hydroxyphenyl)methyl]amino}ethyl)amino]-2-(2-hydroxyphenyl)acetic acid

• ChemBase ID: 127221
• Molecular Formular: C18H20N2O6
• Molecular Mass: 360.3612
• Monoisotopic Mass: 360.13213637
• SMILES: O=C(O)C(NCCNC(c1ccccc1O)C(=O)O)c1ccccc1O
• Canonical SMILES: OC(=O)C(c1ccccc1O)NCCNC(c1ccccc1O)C(=O)O
• InChI: InChI=1S/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)
• InChIKey: PZZHMLOHNYWKIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[carboxy(2-hydroxyphenyl)methyl]amino}ethyl)amino]-2-(2-hydroxyphenyl)acetic acid
• IUPAC Traditional name: eddha
• Synonyms: Ethylenediamine-N,N'-bis(2-hydroxyphenylacetic acid; EDDHA

Database IDs

• CAS Number: 1170-02-1
• PubChem SID: 162221543
• PubChem CID: 14432
• CHEMBL: 21178
• Chemspider ID: 13782
• Wikipedia Title: EDDHA

CALCULATED PROPERTIES

• Acid pKa: 0.82174504
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -3.2392159
• LogD (pH = 7.4): -3.810515
• Log P: -3.2249117
• Molar Refractivity: 92.2646 cm^3
• Polarizability: 36.30171 Å^3
• Polar Surface Area: 139.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false