General Information of the Compound
| Compound ID |
CP0000476
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| Compound Name |
(2-Isothiocyanato-ethyl)-benzene
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| Synonyms |
PEITC
Phenethyl-isothiocyanate
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| Structure |
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| Formula |
C9H9NS
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| Molecular Weight |
163.245
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| Canonical SMILES |
S=C=NCCc1ccccc1
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| InChI |
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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| InChIKey |
IZJDOKYDEWTZSO-UHFFFAOYSA-N
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| CAS |
2257-09-2
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01234, Macrophage migration inhibitory factor
Protein ID: PT02149, Transient receptor potential cation channel subfamily A member 1
Clinical Information about the Compound