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Also known as: 71607-30-2, Disodium embonate monohydrate, Zl7ov5621o, 2-naphthalenecarboxylic acid, 4,4'-methylenebis(3-hydroxy-, disodium salt, monohydrate, Disodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate, Unii-zl7ov5621o

Molecular Formula

C₂₃H₁₆Na₂O₇

Molecular Weight

450.3 g/mol

InChI Key

DNQSGXVJKQBSMT-UHFFFAOYSA-L

FDA UNII

ZL7OV5621O

1 2D Structure

UNII-ZL7OV5621O

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate

2.1.2 InChI

InChI=1S/C23H16O6.2Na.H2O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;;;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);;;1H2/q;2*+1;/p-2

2.1.3 InChI Key

DNQSGXVJKQBSMT-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])[O-])C(=O)O.O.[Na+].[Na+]

2.2 Other Identifiers

2.2.1 UNII

ZL7OV5621O

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 71607-30-2

2. Disodium Embonate Monohydrate

3. Zl7ov5621o

4. 2-naphthalenecarboxylic Acid, 4,4'-methylenebis(3-hydroxy-, Disodium Salt, Monohydrate

5. Disodium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;hydrate

6. Unii-zl7ov5621o

7. Dtxsid7043796

8. Pamoic Acid Disodium Salt Hydrate

9. Mfcd00150357

10. Q27295697

11. Disodium,3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate

12. Sodium 4,4'-methanediylbis(3-hydroxynaphthalene-2-carboxylate) Hydrate (2:1:1)

2.4 Create Date

2011-12-26

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₁₆Na₂O₇
Molecular Weight	450.3 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	450.06914141 g/mol
Monoisotopic Mass	450.06914141 g/mol
Topological Polar Surface Area	122 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	569
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4