Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看
IDENTITY
结构与身份
- 标准SMILES
- CC(C)(CCC(=O)O)[N+](=O)[O-]
- InChIKey
- KHKJLJHJTQRHSA-UHFFFAOYSA-N
- 分子式
- C6H11NO4
- 平均分子量
- 161.16 g/mol
- 单同位素质量
- 161.06880783
COMPUTED
结构计算性质
- XLogP
- 0.5
- 极性表面积
- 83.1 Ų
- 氢键供体
- 1
- 氢键受体
- 4
- 可旋转键
- 3
- 重原子
- 11
- 形式电荷
- 0
- 复杂度
- 170
GHS
GHS分类
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, 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
Acute Tox. 4 (100%)；Skin Corr. 1C (100%)；STOT SE 3 (100%)
ALIASES
名称与别名
4-METHYL-4-NITROPENTANOIC ACID32827-16-0MFCD11168308Pentanoic acid, 4-methyl-4-nitro-4-methyl-4-nitro-pentanoic acidNSC49604SCHEMBL44822DTXSID10177671KHKJLJHJTQRHSA-UHFFFAOYSA-NALBB-015035NSC-49604NSC4032274-METHYL-4-NITROPENTANOICACIDAKOS005174997NSC-403227LS-04771CS-0308960EN300-144293H30956
REACTIONS
