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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
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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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-NSmiles
O=C1NN=Nc2ccccc12Toxicity
| 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.