EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50380667

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50380667


InChI Key	ZBBRUAHELAGQKV-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C(=CC(=N2)C(F)(F)F)SCC(=O)NN
InChI	InChI=1S/C12H10F3N3OS/c13-12(14,15)10-5-9(20-6-11(19)18-16)7-3-1-2-4-8(7)17-10/h1-5H,6,16H2,(H,18,19)

InChI Key

ZBBRUAHELAGQKV-UHFFFAOYSA-N

Smiles

C1=CC=C2C(=C1)C(=CC(=N2)C(F)(F)F)SCC(=O)NN

InChI

InChI=1S/C12H10F3N3OS/c13-12(14,15)10-5-9(20-6-11(19)18-16)7-3-1-2-4-8(7)17-10/h1-5H,6,16H2,(H,18,19)

Property Name	Value
Molecular Formula	C12H10F3N3O1S1
Molecular Weight	301.05
AlogP	3.18
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	71.5
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H10F3N3O1S1

Molecular Weight

301.05

AlogP

3.18

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

71.5

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	175203-43-7
NORMAN SUSDAT
PubChem	2777815
ChemSpider	2058089.0

Resources

Reference

CAS NUMBER

175203-43-7

NORMAN SUSDAT

PubChem

2777815

ChemSpider

2058089.0

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

2-{[2-(TRIFLUOROMETHYL)QUINOLIN-4-YL]SULFANYL}ACETOHYDRAZIDE

Structure

Physicochemical Descriptors

Cross References