750 AstraZeneca ELN dataset
查看IDENTITY
结构与身份
- 标准SMILES
- c1ccc(CCN2CCNCC2)nc1
- InChIKey
- NJUNCRDVGUBYCB-UHFFFAOYSA-N
- 分子式
- C11H17N3
- 平均分子量
- 191.27 g/mol
- 单同位素质量
- 191.14224756
COMPUTED
结构计算性质
- XLogP
- 0.2
- 极性表面积
- 28.2 Ų
- 氢键供体
- 1
- 氢键受体
- 3
- 可旋转键
- 3
- 重原子
- 14
- 形式电荷
- 0
- 复杂度
- 155
GHS
GHS分类
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
HAZARDS
危害信息
Hazard Classes and Categories
Skin Irrit. 2 (100%);Eye Irrit. 2 (100%);STOT SE 3 (100%)
ALIASES
名称与别名
REACTIONS
参与反应
750 AstraZeneca ELN dataset
查看750 AstraZeneca ELN dataset
查看750 AstraZeneca ELN dataset
查看750 AstraZeneca ELN dataset
查看Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
查看uspto-grants-2013_02 · 10.6084/m9.figshare.5104873.v1 · US08367676B2
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