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About This Item
Empirical Formula (Hill Notation):
C17H20N2S · HCl
CAS Number:
Molecular Weight:
320.88
EC Number:
200-375-2
MDL number:
Beilstein/REAXYS Number:
4166397
assay
98%
SMILES string
Cl[H].CC(CN1c2ccccc2Sc3ccccc13)N(C)C
InChI
1S/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H
InChI key
XXPDBLUZJRXNNZ-UHFFFAOYSA-N
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signalword
Danger
hcodes
Hazard Classifications
Acute Tox. 4 Oral - Aquatic Chronic 2 - Eye Dam. 1 - Skin Sens. 1
Storage Class
11 - Combustible Solids
wgk
WGK 1
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Regulatory Information
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Jing Yuan et al.
Nature chemical biology, 5(10), 765-771 (2009-09-08)
Studies of gene function and molecular mechanisms in Plasmodium falciparum are hampered by difficulties in characterizing and measuring phenotypic differences between individual parasites. We screened seven parasite lines for differences in responses to 1,279 bioactive chemicals. Hundreds of compounds were
Sean Ekins et al.
Drug metabolism and disposition: the biological fate of chemicals, 38(12), 2302-2308 (2010-09-17)
Drug-induced liver injury (DILI) is one of the most important reasons for drug development failure at both preapproval and postapproval stages. There has been increased interest in developing predictive in vivo, in vitro, and in silico models to identify compounds
Nigel Greene et al.
Chemical research in toxicology, 23(7), 1215-1222 (2010-06-18)
Drug-induced liver injury is a major issue of concern and has led to the withdrawal of a significant number of marketed drugs. An understanding of structure-activity relationships (SARs) of chemicals can make a significant contribution to the identification of potential


