EcoDrugPlus


Synonyms	Phenethyl Isothiocyanate Phenethylisothiocyanate Phenylethyl Isothiocyanate
Molecule Category	Free-form
UNII	6U7TFK75KV
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Phenethyl Isothiocyanate

Phenethylisothiocyanate

Phenylethyl Isothiocyanate

Molecule Category

Free-form

UNII

6U7TFK75KV

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	IZJDOKYDEWTZSO-UHFFFAOYSA-N
Smiles	S=C=NCCc1ccccc1
InChI	InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

InChI Key

IZJDOKYDEWTZSO-UHFFFAOYSA-N

Smiles

S=C=NCCc1ccccc1

InChI

InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

Property Name	Value
Molecular Formula	C9H9NS
Molecular Weight	163.24
AlogP	2.92
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	44.45
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H9NS

Molecular Weight

163.24

AlogP

2.92

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

44.45

Heavy Atoms

11.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Sclerotinia sclerotiorum	114000-650000	-	-	-	6.7-100

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Sclerotinia sclerotiorum

114000-650000

6.7-100

Resources	Reference
ChEMBL	CHEMBL151649
FDA SRS	6U7TFK75KV
PubChem	16741
SureChEMBL	SCHEMBL156960
ZINC	ZINC02022074

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PHENETHYLISOTHIOCYANATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References