EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	WBSGOTBBRAWAJI-UHFFFAOYSA-N
Smiles	NC(=O)NC(=N)NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F
InChI	InChI=1S/C10H10F3N5O4S/c11-10(12,13)5-3-1-2-4-6(5)23(21,22)18-9(20)17-7(14)16-8(15)19/h1-4H,(H6,14,15,16,17,18,19,20)

InChI Key

WBSGOTBBRAWAJI-UHFFFAOYSA-N

Smiles

NC(=O)NC(=N)NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F

InChI

InChI=1S/C10H10F3N5O4S/c11-10(12,13)5-3-1-2-4-6(5)23(21,22)18-9(20)17-7(14)16-8(15)19/h1-4H,(H6,14,15,16,17,18,19,20)

Property Name	Value
Molecular Formula	C10H10F3N5O4S1
Molecular Weight	353.04
AlogP	0.91
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	158.72
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C10H10F3N5O4S1

Molecular Weight

353.04

AlogP

0.91

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

2.0

Polar Surface Area

158.72

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	1418095-29-0
NORMAN SUSDAT
PubChem	155802388
ChemSpider	107440211.0

Resources

Reference

CAS NUMBER

1418095-29-0

NORMAN SUSDAT

PubChem

155802388

ChemSpider

107440211.0

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, 3 November 2025

N-CARBAMOYLFORMIMIDAMIDE TRITOSULFURON

Structure

Physicochemical Descriptors

Cross References