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Substance Name: Toxoflavin
RN: 84-82-2
UNII: 5N5YI4IP1P
InChIKey: SLGRAIAQIAUZAQ-UHFFFAOYSA-N

Note

  • Azapteridine antibiotic.

Molecular Formula

  • C7-H7-N5-O2

Molecular Weight

  • 193.165
 
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Names and Synonyms

Name of Substance

  • Toxoflavin

Synonyms

  • 1,6-Dimethyl-5,7-dioxo-1,5,6,7-tetrahydropyrimido(5,4-E)-as-triazine-5,7(1H,6H)-dione
  • 1,6-Dimethylpyrimido(5,4-e)-as-triazine-5,7(1H,6H)-dione
  • 4-26-00-04141 (Beilstein Handbook Reference)
  • BRN 0021014
  • NSC 67078
  • Pyrimido(5,4-e)-as-triazine-5,7-(1H,6H)-dione, 1,6-dimethyl-
  • Toxoflavin
  • Toxoflavine
  • UNII-5N5YI4IP1P
  • Xanthothricin
  • Xanthothricin (VAN)
  • Xanthotricin

Systematic Names

  • 1,6-Dimethylpyrimido(5,4-e)-1,2,4-triazine-5,7(1H,6H)-dione
  • Pyrimido(5,4-e)-1,2,4-triazine-5,7-(1H,6H)-dione, 1,6-dimethyl- (9CI)
  • Pyrimido(5,4-e)-as-triazine-5,7-(1H,6H)-dione, 1,6-dimethyl-

Registry Numbers

CAS Registry Number

  • 84-82-2

FDA UNII

  • 5N5YI4IP1P

System Generated Number

  • 0000084822

Structure Descriptors

InChI

1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3

InChIKey

SLGRAIAQIAUZAQ-UHFFFAOYSA-N

Smiles

n1c2c(ncnn2C)c(n(c1=O)C)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 1700ug/kg (1.7mg/kg) KIDNEY, URETER, AND BLADDER: HEMATURIA

SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
Antibiotics and Chemotherapy Vol. 4, Pg. 259, 1954.
mouse LD50 oral 8400ug/kg (8.4mg/kg) KIDNEY, URETER, AND BLADDER: HEMATURIA

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE
Antibiotics and Chemotherapy Vol. 4, Pg. 259, 1954.
mouse LDLo intraperitoneal 3mg/kg (3mg/kg)   Journal of Organic Chemistry. Vol. 31, Pg. 900, 1966.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.820 (none)   EST
Atmospheric OH Rate Constant 4.76E-12 cm3/molecule-sec 25 EST

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