識別子と物理属性
| CAS No. | 555-15-7 |
|---|
| 分子式 | C5H4N2O4 |
|---|
| 平均分子量 | 156.1 g/mol |
|---|
| 単同位体質量 | 156.01710661 g/mol |
|---|
| SMILES | O=[N+]([O-])c1ccc(C=NO)o1 |
|---|
| InChIKey | PTBKFATYSVLSSD-UHFFFAOYSA-N |
|---|
| PubChem CID | 22601 |
|---|
| ChEMBL | CHEMBL2362258 |
|---|
| ChEBI | CHEBI:134784 |
|---|
| EC No. | 209-082-4 |
|---|
| DTXSID | DTXSID50904488 |
|---|
化学・物理的性質
| XLogP | 0.3 |
|---|
| 極性表面積 | 91.6 |
|---|
| 水素結合供与体数 | 1 |
|---|
| 水素結合受容体数 | 5 |
|---|
| 回転可能結合数 | 1 |
|---|
| 重原子数 | 11 |
|---|
| 形式電荷 | 0 |
|---|
| 複雑度 | 176 |
|---|
安全性と法規制
| GHS 分類 | WarningH302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|
| Hazard Classes and Categories | Skin Sens. 1 (20%) |
|---|
