Skip Navigation
ChemIDplus LiteBrowseAdvanced

Substance Name: 1,2,3-Benzotriazin-4(1H)-one
RN: 90-16-4
UNII: FIE1VTY749
InChIKey: DMSSTTLDFWKBSX-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Reproductive Effect

Molecular Formula

  • C7-H5-N3-O

Molecular Weight

  • 147.1365
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Regulatory Agencies (Superlist Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Name of Substance

  • 1,2,3-Benzotriazin-4(1H)-one
  • 1,2,3-Benzotriazin-4-one

Synonyms

  • 1,2,3-Benzotriazin-4(1H)-one
  • 1,2,3-Benzotriazin-4(3H)-one
  • 1,2,3-Benzotriazin-4-ol
  • 3H-1,2,3-Benzotriazin-4-one
  • 4-Keto-(3H)-1,2,3-benzotriazine
  • 4-Ketobenz-1,2,3-triazine
  • 4-Ketobenzotriazine
  • AI3-28017
  • Benzazimide
  • Benzazimidone
  • Benzoketotriazine
  • EINECS 201-971-5
  • HSDB 5270
  • NSC 13563
  • UNII-FIE1VTY749
  • USAF MA-2

Systematic Names

  • 1,2,3-Benzotriazin-4(1H)-one
  • 1,2,3-Benzotriazin-4(3H)-one
  • 1,2,3-Benzotriazin-4(3H)-one (8CI)

Superlist Name

  • 1,2,3-Benzotriazin-4(3H)-one

Registry Numbers

CAS Registry Number

  • 90-16-4

FDA UNII

  • FIE1VTY749

Other Registry Number

  • 4184-81-0

System Generated Number

  • 0000090164

Structure Descriptors

InChI

InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)

InChIKey

DMSSTTLDFWKBSX-UHFFFAOYSA-N

Smiles

O=C1NN=Nc2ccccc12

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
hamster LC inhalation > 2575mg/kg/4H (2575mg/kg)   National Technical Information Service. Vol. OTS0555463,
mouse LC inhalation > 2gm/kg/4H (2000mg/kg)   National Technical Information Service. Vol. OTS0555463,
mouse LD50 intraperitoneal 50mg/kg (50mg/kg)   National Technical Information Service. Vol. AD277-689,
mouse LD50 oral 440mg/kg (440mg/kg)   United States Patent Document. Vol. #3794726,
rabbit LC inhalation > 2575mg/kg/4H (2575mg/kg)   National Technical Information Service. Vol. OTS0555463,
rat LC inhalation > 2gm/kg/4H (2000mg/kg)   National Technical Information Service. Vol. OTS0555463,
rat LD50 intraperitoneal 222mg/kg (222mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) National Technical Information Service. Vol. OTS0555463,
rat LD50 oral 595mg/kg (595mg/kg)   United States Patent Document. Vol. #3794726,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 217 deg C   EXP
pKa Dissociation Constant 8.19 (none)   EXP
log P (octanol-water) 0.83 (none)   EXP
Water Solubility 1.53E+04 mg/L 25 EST
Vapor Pressure 1.14E-06 mm Hg 25 EST
Henry's Law Constant 3.24E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.83E-12 cm3/molecule-sec 25 EST

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