基本描述

别名	甲苯二异氰酸酯 (2,4-约80%,2,6-约20%)
英文别名	AI3-15101 \| Benzene, diisocyanatomethyl- \| NCGC00253965-01 \| TOLUENE 2,4-DIISOCYANATE [HSDB] \| Di-isocyanate de toluylene [French] \| Hylene tcpa \| NSC 4791 \| 17X7AFZ1GH \| Nacconate IOO \| toluene-2,4-diyl diisocyanate \| Diisocyanatomethylbenzene \| 4-Methyl
规格或纯度	≥98%(GC)
英文名称	Tolylene Diisocyanate (2,4, 2,6) (TDI)
储存温度	2-8°C储存,避光,充氩
运输条件	冰袋运输
纯度	≥98%(GC)

关联靶点（人）

TRPA1 Tclin 瞬时受体电位阳离子通道亚家族A成员1(Transient receptor potential cation channel subfamily A member 1) (1 活性数据)

点击查看靶蛋白信息： TRPA1

活性类型	活性值-log(M)	作用机制	期刊	参考文献(PubMed IDs)

AR Tclin Androgen Receptor (11781 活性数据)

点击查看靶蛋白信息： AR

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 活性数据)

点击查看靶蛋白信息： PPARG

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

AHR Tclin Aryl hydrocarbon receptor (1071 活性数据)

点击查看靶蛋白信息： AHR

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 活性数据)

点击查看靶蛋白信息： CYP3A4

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

Lymphoblastoid cell (5959 活性数据)

点击查看此靶标相关信息

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

关联靶点（其它种属）

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 活性数据)

点击查看靶蛋白信息： Trpa1

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 活性数据)

点击查看靶蛋白信息： Nfe2l2

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 活性数据)

点击查看靶蛋白信息： Rorc

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

作用机制

作用机制	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	参考文献

名称和识别符

PubChem SID	504752126
分子类型	小分子
Isomeric SMILES	CC1=C(C=C(C=C1)N=C=O)N=C=O
关联CAS	584-84-9
UN Number	2078
Packing Group	II
分子量	174.16
Reaxy-Rn	8188352

化学和物理性质

溶解性	可混溶于乙醚、苯、丙酮
密度	1.22
敏感性	对热敏感; 对光线敏感; 对湿度敏感
折光率	1.57
闪点(℉)	269.6 °F - closed cup
闪点(℃)	132 °C - closed cup
沸点	247 °C/1013 hPa
熔点	12-14 °C
分子量	174.160 g/mol
XLogP3	3.900
氢键供体数Hydrogen Bond Donor Count	0
氢键受体数Hydrogen Bond Acceptor Count	4
可旋转键计数Rotatable Bond Count	2
精确质量Exact Mass	174.043 Da
单同位素质量Monoisotopic Mass	174.043 Da
拓扑极表面积Topological Polar Surface Area	58.900 Å²
重原子数Heavy Atom Count	13
形式电荷Formal Charge	0
复杂度Complexity	265.000
同位素原子数Isotope Atom Count	0
定义的原子立体中心计数Defined Atom Stereocenter Count	0
未定义的原子立体中心计数Undefined Atom Stereocenter Count	0
定义的键立体中心计数Defined Bond Stereocenter Count	0
未定义的键立体中心计数Undefined Bond Stereocenter Count	0
所有立体化学键的总数The total count of all stereochemical bonds	0
共价键合单元计数Covalently-Bonded Unit Count	1

安全和危险性（GHS）

一般危化品	一般危化品
象形图	GHS06, GHS08
信号词	危险
危险声明	H315: 引起皮肤刺激 H317: 可能引起皮肤过敏反应 H319: 引起严重眼睛刺激 H334: 吸入可能引起过敏或哮喘病症状或呼吸困难 H335: 可能引起呼吸道刺激 H341: 怀疑引起遗传缺陷 H351: 怀疑引起遗传缺陷 H412: 对水生生物有害并具有长期持续影响
预防措施声明	P201: 使用前获取特殊说明 P202: 在阅读并理解所有安全预防措施之前，不要进行操作。 P262: 不要进入眼睛、皮肤或衣服。 P264: 处理后要彻底洗手。 P270: 使用本产品时，请勿进食、饮水或吸烟。 P271: 仅在室外或通风良好的地方使用。 P272: 被污染的工作服不允许离开工作场所 P273: 避免释放到环境中。 P280: 戴防护手套/穿防护服/戴防护眼罩/戴防护面具。 P284: 如果通风不良，请佩戴呼吸防护装置。 P310: 立即致电解毒中心或医生。 P391: 收集溢出物 P301+P330+P331: 如误吞咽：漱口。不要诱导呕吐。 P304+P340: 如误吸入：将人转移到空气新鲜处，保持呼吸舒适体位。 P305+P351+P338: 如进入眼睛：用水小心冲洗几分钟。如戴隐形眼镜并可方便地取出，取出隐形眼镜。继续冲洗。 P308+P311: 如接触到或有疑虑：呼叫急救中心/医生。 P333+P313: 如发生皮肤刺激或皮疹：求医/就诊。 P337+P313: 如仍觉眼刺激：求医/就诊。 P362+P364: 脱掉沾污的衣服，清洗后方可重新使用。 P405: 密闭存放 P403+P233: 存放在通风良好的地方。保持容器密闭。 P501: 将内容物/容器处理到。。。
RTECS	NQ9490000
Class	6.1

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