EcoDrugPlus


Molecule Category	Free-form
UNII	48TR68G21T
EPA CompTox	DTXSID7032424
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 ...

Molecule Category

Free-form

UNII

EPA CompTox

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	KPUREKXXPHOJQT-UHFFFAOYSA-N
Smiles	CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+](=O)[O-]
InChI	InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

InChI Key

KPUREKXXPHOJQT-UHFFFAOYSA-N

Smiles

CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+](=O)[O-]

InChI

InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

Property Name	Value
Molecular Formula	C14H13NO7S
Molecular Weight	339.32
AlogP	1.11
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	4.0
Polar Surface Area	139.54
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H13NO7S

Molecular Weight

339.32

AlogP

1.11

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

4.0

Polar Surface Area

139.54

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	104206-82-8
ChEMBL	CHEMBL1873440
FDA SRS	48TR68G21T
PubChem	175967
SureChEMBL	SCHEMBL22116

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 23^rd March 2026

MESOTRIONE

Structure

Physicochemical Descriptors

Cross References