uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05733849
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IDENTITY
结构与身份
- 标准SMILES
- O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2
- InChIKey
- ZTMKADLOSYKWCA-UHFFFAOYSA-N
- 分子式
- C13H18N2O2
- 平均分子量
- 234.29 g/mol
- 单同位素质量
- 234.13682782
COMPUTED
结构计算性质
- XLogP
- 1.7
- 极性表面积
- 49.4 Ų
- 氢键供体
- 1
- 氢键受体
- 2
- 可旋转键
- 1
- 重原子
- 17
- 形式电荷
- 0
- 复杂度
- 394
PROPERTIES
实验与物化性质
Kovats Retention Index
2276；2284.1；2323.3；2280
2359；2328.7；2325.7；2350；2359
Collision Cross Section
158.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9042093]
GHS
GHS分类
GHS Classification
Warning
H351: Suspected of causing cancer [Warning Carcinogenicity]；H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P203, P273, P280, P318, P391, P405, and P501 (click each P-code to see the statement)
Warning
HAZARDS
危害信息
Regulatory Information
Regulation (EC) No 1107/2009 (amended)
2008/69/EC, 2010/39/EU, Reg. (EU) 2015/408, Reg. (EU) 2018/1796, Reg. (EU) 2019/1589, Reg. (EU) 2020/1511, Reg. (EU) 2021/1449, Reg. (EU) 2022/1480, Reg. (EU) 2023/2592, Reg. (EU) No 540/2011
Hazard Classes and Categories
Carc. 2 (60.2%)；Aquatic Acute 1 (98.1%)；Aquatic Chronic 1 (63%)
Carcinogenicity - category 2；Hazardous to the aquatic environment (acute) - category 1；Hazardous to the aquatic environment (chronic) - category 1
Carcinogenicity - Category 2
Carc. 2；Aquatic Acute 1；Aquatic Chronic 1
REGULATORY
法规信息
Regulatory Information
Regulation (EC) No 1107/2009 (amended)
2008/69/EC, 2010/39/EU, Reg. (EU) 2015/408, Reg. (EU) 2018/1796, Reg. (EU) 2019/1589, Reg. (EU) 2020/1511, Reg. (EU) 2021/1449, Reg. (EU) 2022/1480, Reg. (EU) 2023/2592, Reg. (EU) No 540/2011
USES
用途与制造
Use Classification
Pharmaceuticals
Environmental transformation -> Pesticides (parent, predecessor)
ALIASES
名称与别名
LENACIL2164-08-1Venzar3-Cyclohexyl-5,6-trimethyleneuracilDu Pont 634X58DK6S8KXCHEBI:6407DTXSID90420933-Cyclohexyl-6,7-dihydro-1H-cyclopentapyrimidine-2,4(3H,5H)-dione3-Cyclohexyl-1,5,6,7-tetrahydrocyclopentapyrimidine-2,4(3H)-dione3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dionehexylure3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta(d)pyrimidine-2,4-dioneRefChem:152739DTXCID7022093218-499-0ElbatanHexilureBuracylAdol (pesticide)
REACTIONS
