chempirical

Aurintricarboxylic acid

C22H14O9CAS 4431-00-9422.35 g/mol

Open in Covalent MOL file
OHOOHOOHOHOOHO
AlkeneCarboxylic acidKetonePhenol

Properties

Molecular formula
C22H14O9
Molar mass
422.35 g/mol
Exact mass
422.0638 Da
logP
2.45Crippen estimate
Polar surface area
169.4 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
4431-00-9
SMILES
O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChIKey
GIXWDMTZECRIJT-UHFFFAOYSA-N
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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Benzoic acid, 3,3′-[(3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene]bis[6-hydroxy-
  • 1,4-Cyclohexadiene-1-carboxylic acid, 3-[bis(3-carboxy-4-hydroxyphenyl)methylene]-6-oxo-
  • Benzoic acid, 5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-2-hydroxy-
  • 3,3′-[(3-Carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene]bis[6-hydroxybenzoic acid]
  • Aluminon free acid
  • Aurine tricarboxylic acid
  • CAC 1098
  • CP 005240

Work with Aurintricarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Aluminon569-58-4Salt

Similar compounds

4-Hydroxyisophthalic acid636-46-451 % similar 5-Acetylsalicylic acid13110-96-847 % similar Olsalazine15722-48-243 % similar 4,4'-Dihydroxybiphenyl-3,3'-dicarboxylic acid13987-45-643 % similar Gentisic acid490-79-942 % similar 5-Formylsalicylic acid616-76-241 % similar 5-Iodosalicylic acid119-30-240 % similar 5,5'-Methylenedisalicylic acid122-25-840 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia