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CAT: 1489-A7150Size: 5 gDry Ice: NoHazardous: No
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CAS Number
4431-00-9

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 Number4431-00-9
PubChem CID2259
IUPAC Name5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid
Molecular FormulaC22H14O9
Molecular Weight422.3
XLogP4.3
Topological Polar Surface Area169
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity841
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
2D structure of Aurintricarboxylic Acid
CAS: 4431-00-9
CID: 2259
Formula: C22H14O9
MW: 422.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.3
XLogP34.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass422.06378202
Monoisotopic Mass422.06378202
Topological Polar Surface Area169 Ų
Heavy Atom Count31
Formal Charge0
Complexity841
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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