chempirical

Homogentisic acid

C8H8O4CAS 451-13-8168.15 g/mol

Open in Covalent MOL file
OHOOHHO
Carboxylic acidPhenol

Properties

Molecular formula
C8H8O4
Molar mass
168.15 g/mol
Exact mass
168.0423 Da
Melting point
153 °C
logP
0.72Crippen estimate
Polar surface area
77.8 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
2

Identifiers

CAS number
451-13-8
SMILES
O=C(O)Cc1cc(O)ccc1O
InChIKey
IGMNYECMUMZDDF-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

Weigh it out

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

Names and synonyms

9 names
  • Benzeneacetic acid, 2,5-dihydroxy-
  • Acetic acid, (2,5-dihydroxyphenyl)-
  • 2,5-Dihydroxybenzeneacetic acid
  • Alcapton
  • 2,5-Dihydroxyphenylacetic acid
  • 2,5-Dihydroxy-α-toluic acid
  • Homogentisinic acid
  • NSC 88940
  • 2-(2,5-Dihydroxyphenyl)acetic acid

Work with Homogentisic 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

Similar compounds

(2-Hydroxyphenyl)acetic acid614-75-561 % similar 5-Hydroxyindoleacetic acid1321-73-955 % similar 5-Hydroxyindoleacetic acid54-16-055 % similar 4-Hydroxyphenylacetic acid156-38-755 % similar 3′-Hydroxyphenylacetic acid621-37-453 % similar 3-Fluoro-4-hydroxybenzeneacetic acid458-09-350 % similar 3,5-Dihydroxyphenylacetic acid4670-09-150 % similar 1,2-Benzenediacetic acid7500-53-050 % similar

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

Same formula

3,4-Dihydroxyphenylacetic acid102-32-9 5-(Acetoxymethyl)-2-furaldehyde10551-58-3 4-Hydroxymandelic acid1198-84-1 Vanillic acid121-34-6 (4-Hydroxyphenoxy)acetic acid1878-84-8 Methyl 3,4-dihydroxybenzoate2150-43-8 3,5-Dihydroxybenzoic acid methyl ester2150-44-9 Methyl 2,6-dihydroxybenzoate2150-45-0

Elsewhere

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