Molecule

Phenyl isothiocyanate

AlkaPlorer ID: AK028137

Synonym: Isothiocyanatobenzene, Phenyl mustard oil

IUPAC Name: isothiocyanatobenzene

Structure

SMILES: S=C=NC1=CC=CC=C1

InChI: InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H

InChIKey: QKFJKGMPGYROCL-UHFFFAOYSA-N

Reference

PubChem CID: 7673

CAS: 103-72-0

SuperNatural Ⅲ: SN0307714

NPASS: NPC66775

COCONUT: CNP0191691

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Properties Information

Molecule Weight: 135.19099999999997

TPSA？: 12.36

MolLogP？: 2.4209000000000005

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Cathepsin B	Activity	98.0	%	10.1016/j.ejmech.2018.10.010
Homo sapiens	Cathepsin B	Activity	100.0	%	10.1016/j.ejmech.2018.10.010
Homo sapiens	Cellular tumor antigen p53	Activity	nan	None	10.1021/jm101199t
Homo sapiens	HepG2	IC50	984.0	nM	10.1016/j.ejmech.2018.11.026
Homo sapiens	Macrophage migration inhibitory factor	IC50	11000.0	nM	10.1016/j.ejmech.2015.02.012
Homo sapiens	Protein-tyrosine phosphatase 1B	Inhibition	nan	%	10.1016/j.bmcl.2015.08.065
Meloidogyne javanica	Meloidogyne javanica	mortality	25.63	%	10.1016/j.cropro.2010.09.004
Meloidogyne javanica	Meloidogyne javanica	mortality	58.25	%	10.1016/j.cropro.2010.09.004
Rattus norvegicus	Aldose reductase	Inhibition	5.0	%	10.1021/jm00161a040
Rattus norvegicus	Aldose reductase	Inhibition	34.0	%	10.1021/jm00161a040
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	EC50	134000.0	nM	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	EC50	192000.0	nM	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	EC50	802000.0	nM	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	GI	5.0	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	GI	20.8	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	GI	23.7	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	GI	42.8	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	GI	65.5	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	GI	70.0	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	GI	74.2	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	GI	100.0	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	6.7	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	12.5	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	13.3	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	46.7	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	52.5	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	61.7	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	68.3	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	85.0	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	100.0	%	10.1002/ps.2126
None	Hepatotoxicity	Hepatotoxicity	nan	None	10.1021/tx1000865
None	Hepatotoxicity	Hepatotoxicity	nan	None	10.1124/dmd.110.035113
None	Unchecked	Activity	53.0	%	10.1016/j.ejmech.2018.10.010
None	Unchecked	Activity	67.0	%	10.1016/j.ejmech.2018.10.010
None	Unchecked	Activity	75.0	%	10.1016/j.ejmech.2018.10.010
None	Unchecked	Activity	91.0	%	10.1016/j.ejmech.2018.10.010
None	Unchecked	IC50	90000.0	nM	10.1016/j.ejmech.2018.10.010