EcoDrugPlus


Synonyms	BITC Benzyl Isothiocyanate Isothiocyanatomethyl-Benzene
Molecule Category	Free-form
UNII	871J6YOR8Q
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

BITC

Benzyl Isothiocyanate

Isothiocyanatomethyl-Benzene

Molecule Category

Free-form

UNII

871J6YOR8Q

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	MDKCFLQDBWCQCV-UHFFFAOYSA-N
Smiles	S=C=NCc1ccccc1
InChI	InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

InChI Key

MDKCFLQDBWCQCV-UHFFFAOYSA-N

Smiles

S=C=NCc1ccccc1

InChI

InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

Property Name	Value
Molecular Formula	C8H7NS
Molecular Weight	149.21
AlogP	2.6
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	44.45
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H7NS

Molecular Weight

149.21

AlogP

2.6

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

44.45

Heavy Atoms

10.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Sclerotinia sclerotiorum	60100-676000	-	-	-	6.7-100

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Sclerotinia sclerotiorum

60100-676000

6.7-100

Resources	Reference
ChEMBL	CHEMBL55285
FDA SRS	871J6YOR8Q
PubChem	2346
SureChEMBL	SCHEMBL44145
ZINC	ZINC01529592

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

BENZYL ISOTHIOCYANATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References