EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J7X181M78Y
EPA CompTox	DTXSID40160713

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J7X181M78Y

EPA CompTox

DTXSID40160713


InChI Key	NPXUFPFFHANGDL-UHFFFAOYSA-N
Smiles	Cc1cc(C#N)c(Nc2c(cccc2)[N+](=O)[O-])s1
InChI	InChI=1S/C12H9N3O2S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17/h2-6,14H,1H3

InChI Key

NPXUFPFFHANGDL-UHFFFAOYSA-N

Smiles

Cc1cc(C#N)c(Nc2c(cccc2)[N+](=O)[O-])s1

InChI

InChI=1S/C12H9N3O2S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17/h2-6,14H,1H3

Property Name	Value
Molecular Formula	C12H9N3O2S1
Molecular Weight	259.04
AlogP	3.58
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	78.96
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H9N3O2S1

Molecular Weight

259.04

AlogP

3.58

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

78.96

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	138564-59-7
NORMAN SUSDAT
FDA SRS	J7X181M78Y
PubChem	395460
ChemSpider	350550.0

Resources

Reference

CAS NUMBER

138564-59-7

NORMAN SUSDAT

FDA SRS

J7X181M78Y

PubChem

395460

ChemSpider

350550.0

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

5-METHYL-2-((2-NITROPHENYL)AMINO)-3-THIOPHENECARBONITRILE

Structure

Physicochemical Descriptors

Cross References