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Substance Name: 3,4-Dihydroxyphenylacetic acid
RN: 102-32-9
UNII: KEX5N0R4N5
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N

Note

  • A deaminated metabolite of LEVODOPA.

Classification Code

  • Mutation Data

Molecular Formula

  • C8-H8-O4

Molecular Weight

  • 168.1472
 
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Names and Synonyms

Name of Substance

  • 3,4-Dihydroxyphenylacetic acid

MeSH Heading

  • 3,4-Dihydroxyphenylacetic acid

Synonyms

  • 3,4-Dihydroxy-phenylacetic acid
  • 3,4-Dihydroxybenzeneacetic acid
  • 3,4-Dihydroxyphenylacetic acid
  • 4-10-00-01509 (Beilstein Handbook Reference)
  • AI3-52339
  • BA 2773
  • BRN 2211017
  • CCRIS 3765
  • Dihydroxyphenylacetic acid
  • Dopac
  • Dopacetic acid
  • EINECS 203-024-1
  • Homoprotocatechuic acid
  • NSC 73191
  • UNII-KEX5N0R4N5

Systematic Names

  • 3,4-Dihydroxyphenylacetic acid
  • Acetic acid, (3,4-dihydroxyphenyl)-
  • Benzeneacetic acid, 3,4-dihydroxy-
  • Benzeneacetic acid, 3,4-dihydroxy- (9CI)
  • Homogentisic acid

Registry Numbers

CAS Registry Number

  • 102-32-9

FDA UNII

  • KEX5N0R4N5

System Generated Number

  • 0000102329

Structure Descriptors

InChI

1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

InChIKey

CFFZDZCDUFSOFZ-UHFFFAOYSA-N

Smiles

c1cc(CC(O)=O)cc(O)c1O

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 128.5 deg C   EXP
pKa Dissociation Constant 4.25 (none) 30 EXP
log P (octanol-water) 0.98 (none)   EXP
Water Solubility 8.62E+04 mg/L 25 EST
Vapor Pressure 8.18E-07 mm Hg 25 EST
Henry's Law Constant 4.79E-16 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.96E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.