uspto-grants-2003_11 · 10.6084/m9.figshare.5104873.v1 · US06646162B2
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IDENTITY
结构与身份
- 标准SMILES
- O=c1[nH]c(=O)c2ccccc2o1
- InChIKey
- OAYRYNVEFFWSHK-UHFFFAOYSA-N
- 分子式
- C8H5NO3
- 平均分子量
- 163.13 g/mol
- 单同位素质量
- 163.02694302
COMPUTED
结构计算性质
- XLogP
- 1
- 极性表面积
- 55.4 Ų
- 氢键供体
- 1
- 氢键受体
- 3
- 可旋转键
- 0
- 重原子
- 12
- 形式电荷
- 0
- 复杂度
- 226
PROPERTIES
实验与物化性质
Collision Cross Section
127.67 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
GHS
GHS分类
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory.；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
Regulatory Information
Status: Active Update: 23-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24953；Status: Active Update: 07-06-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32059
Hazard Classes and Categories
Acute Tox. 4 (100%)
REGULATORY
法规信息
Regulatory Information
Status: Active Update: 23-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24953；Status: Active Update: 07-06-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32059
ALIASES
名称与别名
Carsalam2037-95-82H-1,3-BENZOXAZINE-2,4(3H)-DIONE1,3-Benzoxazine-2,4-dioneCarsalamumDTXSID3046584NSC-36166685H843ULUDTXCID1026584RefChem:574734606-541-42H-Benzo[e][1,3]oxazine-2,4(3H)-dioneBeaprineRuhmalMFCD006005663,4-dihydro-2H-1,3-benzoxazine-2,4-dioneOxophenhydroxazineNCGC00166265-01OxobenzhydroxazinOxophenhydroxazin
REACTIONS
参与反应
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