IDENTITY
结构与身份
- 标准 SMILES
- Cc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
- InChIKey
- IEEJAAUSLQCGJH-UHFFFAOYSA-N
- 分子式
- C7H7N3O4
- 平均分子量
- 197.15 g/mol
- 单同位素质量
- 197.04365571
COMPUTED
结构计算性质
- XLogP
- 1.1
- 极性表面积
- 118 Ų
- 氢键供体
- 1
- 氢键受体
- 5
- 可旋转键
- 0
- 重原子
- 14
- 形式电荷
- 0
- 复杂度
- 246
PROPERTIES
实验与物化性质
Melting Point
152 °C
Vapor Pressure
0.00004 [mmHg]
Physical Description
Solid; [DOD] Yellow powder; [AccuStandard MSDS]
Kovats Retention Index
330.74
GHS
GHS 分类
GHS Classification
This chemical does not meet GHS hazard criteria for 7.1% (3 of 42) of reports.
Danger
H301 (92.9%): Toxic if swallowed [Danger Acute toxicity, oral];H311 (92.9%): Toxic in contact with skin [Danger Acute toxicity, dermal];H331 (92.9%): Toxic if inhaled [Danger Acute toxicity, inhalation];H373 (92.9%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure];H411 (92.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 3 of 42 reports by companies.;There are 2 notifications provided by 39 of 42 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
HAZARDS
危害信息
Hazards Summary
Causes excitement and somnolence in oral lethal-dose studies of rats; [RTECS] Has been detected in the urine of workers exposed to TNT; [EPA - PPRTV] May cause irritation; [AccuStandard MSDS] See 2,4,6-Trinitrotoluene.
Hazard Classes and Categories
Acute Tox. 3 (92.9%);Acute Tox. 3 (92.9%);Acute Tox. 3 (92.9%);STOT RE 2 (92.9%);Aquatic Chronic 2 (92.9%)
SAFETY
安全与防护
Protective Action Criteria (PAC)
4.2 [mg/m3]
46 [mg/m3]
280 [mg/m3]
TOXICITY
毒理信息
Adverse Effects
Methemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
RAIS Toxicity Values
0.0001
SCREEN Current
0.0003
PPRTV Current
EPA Provisional Peer-Reviewed Toxicity Values
2-Amino-4,6-Dinitrotoluene
1 x 10^-4 mg/kg-day
3 x 10^-4 mg/kg-day
PDF Document
Inadequate information to assess carcinogenic potential
2020
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06
7.70e+00
1.10e+02
1.90e+00
5.00e+00
1.50e-03
1.00e-04
Hazard Quotient Level 3 or Cancer Risk Level 1E-04
2.30e+01
3.40e+02
5.80e+00
5.00e+00
1.00e-04
Volatile
USES
用途与制造
Uses
Produced from the microbial degradation of the explosive trinitrotoluene (TNT); [DOD] A major human metabolite of 2,4,6-trinitrotoluene (TNT); [EPA - PPRTV]
ALIASES
名称与别名
REACTIONS
参与反应
当前筛选下没有反应记录。