Aurintricarboxylic Acids (Technical Grade)

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CAS Number

4431-00-9

Hazard Statement

No Data Available

Smiles

OC(=O)C1=CC(=C(c2ccc(O)c(c2)C(=O)O)c3ccc(O)c(c3)C(=O)O)C=CC1=O

Molecular Formula

C22H14O9

Molecular Weight

422.34

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

Aurintricarboxylic Acid

Aurintricarboxylic acid is a member of the class of quinomethanes that is 3-methylidene-6-oxocyclohexa-1,4-diene-1-carboxylic acid in which the methylidene hydrogens are replaced by 4-carboxy-3-hydroxyphenyl groups. The trisodium salt is the biological stain 'chrome violet CG' while the triammonium salt is 'aluminon'. It has a role as a fluorochrome, an insulin-like growth factor receptor 1 antagonist and a histological dye. It is a monohydroxybenzoic acid, a tricarboxylic acid and a member of quinomethanes. It is a conjugate acid of an aurintricarboxylate.

CAS Number	4431-00-9
PubChem CID	2259
IUPAC Name	5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid
Molecular Formula	C22H14O9
Molecular Weight	422.3
XLogP	4.3
Topological Polar Surface Area	169
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Heavy Atom Count	31
Formal Charge	0
Complexity	841

SMILES

C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O

InChI

InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)

InChIKey

GIXWDMTZECRIJT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4431-00-9

CID: 2259

Formula: C22H14O9

MW: 422.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	422.3
XLogP3	4.3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	422.06378202
Monoisotopic Mass	422.06378202
Topological Polar Surface Area	169 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	841
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	1
Compound Is Canonicalized	Yes

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Aurintricarboxylic Acids (Technical Grade)

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