Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看IDENTITY
结构与身份
- 标准SMILES
- CCC1(CC2(c3cccc(Cl)c3)CO2)C(=O)c2ccccc2C1=O
- InChIKey
- PMAAYIYCDXGUAP-UHFFFAOYSA-N
- 分子式
- C20H17ClO3
- 平均分子量
- 340.8 g/mol
- 单同位素质量
- 340.0866221
COMPUTED
结构计算性质
- XLogP
- 4.1
- 极性表面积
- 46.7 Ų
- 氢键供体
- 0
- 氢键受体
- 3
- 可旋转键
- 4
- 重原子
- 24
- 形式电荷
- 0
- 复杂度
- 521
GHS
GHS分类
GHS Classification
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral];H317: May cause an allergic skin reaction [Warning Sensitization, Skin];H320: Causes eye irritation [Warning Serious eye damage/eye irritation];H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H361: Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity];H370: Causes damage to organs [Danger Specific target organ toxicity, single exposure];H372: Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure];H373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
P203, P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P308+P316, P318, P319, P321, P330, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
HAZARDS
危害信息
Hazard Classes and Categories
Acute toxicity (Oral) - Category 4;Serious eye damage/eye irritation - Category 2B;Skin sensitization - Category 1;Reproductive toxicity - Category 2;Specific target organ toxicity - Single exposure - Category 1 (central nervous system), Category 3 (respiratory tract irritation);Specific target organ toxicity - Repeated exposure - Category 1 (blood coagulation system), Category 2 (liver)
ALIASES
名称与别名
REACTIONS
参与反应
uspto-grants-1991_12 · 10.6084/m9.figshare.5104873.v1 · US05076830
查看