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Substance Name: Aconitic acid
RN: 499-12-7
UNII: 93371T1BXP
InChIKey: GTZCVFVGUGFEME-IWQZZHSRSA-N

Note

  • A tricarboxylic acid with the formula (COOH)-CH2-C(COOH)=CH-COOH.

Molecular Formula

  • C6-H6-O6

Molecular Weight

  • 174.107
 
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Names and Synonyms

Name of Substance

  • Aconitic acid

MeSH Heading

  • Aconitic acid

Synonyms

  • 1-Propene-1,2,3-tricarboxylic acid
  • 2-Pentenedioic acid, 3-carboxy-
  • 3-Carboxy-2-pentenedioic acid
  • 3-Carboxyglutaconic acid
  • Achilleaic acid
  • Achilleic acid
  • Aconitic acid
  • AI3-14615
  • CCRIS 2507
  • Citridic acid
  • Citridinic acid
  • EINECS 207-877-0
  • Equisetic acid
  • FEMA No. 2010
  • Glutaconic acid, 3-carboxy-
  • HSDB 635
  • NSC 7616
  • Propene-1,2,3-tricarboxylic acid
  • Pyrocitric acid
  • UNII-93371T1BXP

Systematic Names

  • 1-Propene-1,2,3-tricarboxylic acid
  • Aconitic acid
  • Propene-1,2,3-tricarboxylic acid

Superlist Names

  • 1,2,3-Propenetricarboxylic acid
  • Aconitic acid

Registry Numbers

CAS Registry Number

  • 499-12-7

FDA UNII

  • 93371T1BXP

System Generated Number

  • 0000499127

Structure Descriptors

InChI

InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-

InChIKey

GTZCVFVGUGFEME-IWQZZHSRSA-N

Smiles

OC(=O)C\C(=C\C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00189,

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.140 (none)   EST
Water Solubility 3.33E+05 mg/L 15 EXP
Atmospheric OH Rate Constant 1.29E-11 cm3/molecule-sec 25 EST

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