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Substance Name: Protocatehuic acid
RN: 99-50-3
UNII: 36R5QJ8L4B
InChIKey: YQUVCSBJEUQKSH-UHFFFAOYSA-N

Classification Codes

  • Anticarcinogenic Agents
  • Antineoplastic Agents
  • Mutation Data
  • Protective Agents

Molecular Formula

  • C7-H6-O4

Molecular Weight

  • 154.1204
 
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Names and Synonyms

Name of Substance

  • Protocatechuic acid
  • Protocatehuic acid

Synonyms

  • 3,4-Dihydroxybenzoic acid
  • 4,5-Dihydroxybenzoic acid
  • 4-10-00-01459 (Beilstein Handbook Reference)
  • 4-Carboxy-1,2-dihydroxybenzene
  • Benzoic acid, 3,4-dihydroxy-
  • BRN 1448841
  • CCRIS 6291
  • EINECS 202-760-0
  • NSC 16631
  • Protocatechuic acid
  • UNII-36R5QJ8L4B

Systematic Names

  • 3,4-Dihydroxybenzoic acid
  • Benzoic acid, 3,4-dihydroxy-
  • Protocatechuic acid

Registry Numbers

CAS Registry Number

  • 99-50-3

FDA UNII

  • 36R5QJ8L4B

System Generated Number

  • 0000099503

Structure Descriptors

InChI

InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

InChIKey

YQUVCSBJEUQKSH-UHFFFAOYSA-N

Smiles

OC(=O)c1ccc(O)c(O)c1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 800mg/kg (800mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 196, Pg. 478, 1976.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 221 dec deg C   EXP
pKa Dissociation Constant 4.26 (none) 25 EXP
log P (octanol-water) 0.86 (none)   EXP
Water Solubility 1.82E+04 mg/L 14 EXP
Vapor Pressure 2.10E-06 mm Hg 25 EST
Henry's Law Constant 1.17E-15 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.30E-12 cm3/molecule-sec 25 EST

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