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Substance Name: Trigonelline
RN: 535-83-1
UNII: 3NQ9N60I00
InChIKey: WWNNZCOKKKDOPX-UHFFFAOYSA-N

Note

  • In hydra among other organisms.

Classification Codes

  • Mutation Data
  • Natural Product

Molecular Formula

  • C7-H7-N-O2

Molecular Weight

  • 137.137
 
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Names and Synonyms

Name of Substance

  • Trigonelline

Synonyms

  • 3-Carboxy-1-methylpyridinium hydroxide inner salt
  • 5-22-02-00143 (Beilstein Handbook Reference)
  • Betain nicotinate
  • Betaine nicotinate
  • BRN 3905114
  • Caffearine
  • CCRIS 1332
  • Coffearin
  • Coffearine
  • EINECS 208-620-5
  • Gynesine
  • HSDB 7684
  • N-Methylnicotinate
  • N-Methylnicotinic acid
  • Nicotinic acid N-methylbetaine
  • Trigenolline
  • Trigonellin
  • Trigonelline
  • UNII-3NQ9N60I00

Systematic Names

  • 1-Methylpyridinio-3-carboxylate
  • 3-Carboxy-1-methylpyridinium hydroxide, inner salt
  • Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt (8CI)
  • Trigonelline

Registry Numbers

CAS Registry Number

  • 535-83-1

FDA UNII

  • 3NQ9N60I00

Related Registry Numbers

  • 60388-20-7 (tosylate)
  • 6138-41-6 (chloride)

System Generated Number

  • 0000535831

Structure Descriptors

InChI

1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

InChIKey

WWNNZCOKKKDOPX-UHFFFAOYSA-N

Smiles

[n+]1(cc(C(=O)[O-])ccc1)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 5gm/kg (5000mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 210, Pg. 27, 1974.
rat LD50 subcutaneous 5gm/kg (5000mg/kg)   Proceedings of the Society for Experimental Biology and Medicine. Vol. 62, Pg. 19, 1946.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -4.680 (none)   EST
Atmospheric OH Rate Constant 1.08E-11 cm3/molecule-sec 25 EST

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