HCID9818919

NO-aspirin

[4-(nitrooxymethyl)phenyl] 2-acetyloxybenzoate

C16H13NO7331.28 g/molCAS 287118-97-2

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IDENTITY

结构与身份

标准 SMILES: CC(=O)Oc1ccccc1C(=O)Oc1ccc(CO[N+](=O)[O-])cc1
InChIKey: CTHNKWFUDCMLIQ-UHFFFAOYSA-N
分子式: C16H13NO7
平均分子量: 331.28 g/mol
单同位素质量: 331.06920175

COMPUTED

结构计算性质

已同步

XLogP: 2.9
极性表面积: 108 Å²
氢键供体: 0
氢键受体: 7
可旋转键: 7
重原子: 24
形式电荷: 0
复杂度: 454

GHS

GHS 分类

来源：PubChem

GHS Classification

Danger

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264+P265, P272, P273, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

来源：PubChem

Hazard Classes and Categories

Skin Sens. 1 (100%)；Eye Dam. 1 (100%)；Aquatic Acute 1 (100%)

ALIASES

名称与别名

共 28 条

NO-aspirinDTXSID60431311RefChem:1092485DTXCID70382143287118-97-2NCX4040NCX 4040[4-(nitrooxymethyl)phenyl] 2-acetyloxybenzoateNCX-4040Benzoic acid, 2-(acetyloxy)-, 4-[(nitrooxy)methyl]phenyl esterNCX-2111CHEMBL228226orb1704304SCHEMBL41387812-(Acetyloxy)benzoic acid 4-(nitroxymethyl)phenyl esterSCHEMBL294540344-[(NITROOXY)METHYL]PHENYL 2-(ACETYLOXY)BENZOATECHEBI:233566GLXC-15924AKOS024458205

REACTIONS

参与反应

0 条

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