EcoDrugPlus


Synonyms	S-Benzyl O,O-Diisopropyl Phosphorothioate
Molecule Category	Free-form
UNII	OV3YOE2895
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

S-Benzyl O,O-Diisopropyl Phosphorothioate

Molecule Category

Free-form

UNII

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	FCOAHACKGGIURQ-UHFFFAOYSA-N
Smiles	CC(C)OP(=O)(OC(C)C)SCc1ccccc1
InChI	InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3

InChI Key

FCOAHACKGGIURQ-UHFFFAOYSA-N

Smiles

CC(C)OP(=O)(OC(C)C)SCc1ccccc1

InChI

InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3

Property Name	Value
Molecular Formula	C13H21O3PS
Molecular Weight	288.34
AlogP	3.43
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	70.64
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H21O3PS

Molecular Weight

288.34

AlogP

3.43

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

70.64

Heavy Atoms

18.0

Resources	Reference
ChEMBL	CHEMBL388384
FDA SRS	OV3YOE2895
SureChEMBL	SCHEMBL22179
ZINC	ZINC02013176

Resources

Reference

ChEMBL

FDA SRS

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

IPROBENFOS

Structure

Physicochemical Descriptors

Cross References