EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M4HX59V2CR
EPA CompTox	DTXSID70239628

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M4HX59V2CR

EPA CompTox

DTXSID70239628


InChI Key	QVTHYCXLXGKSTI-UHFFFAOYSA-N
Smiles	CS(=O)(=O)c1cc(N)c(Sc2c(cccc2)[N+](=O)[O-])cc1
InChI	InChI=1S/C13H12N2O4S2/c1-21(18,19)9-6-7-12(10(14)8-9)20-13-5-3-2-4-11(13)15(16)17/h2-8H,14H2,1H3

InChI Key

QVTHYCXLXGKSTI-UHFFFAOYSA-N

Smiles

CS(=O)(=O)c1cc(N)c(Sc2c(cccc2)[N+](=O)[O-])cc1

InChI

InChI=1S/C13H12N2O4S2/c1-21(18,19)9-6-7-12(10(14)8-9)20-13-5-3-2-4-11(13)15(16)17/h2-8H,14H2,1H3

Property Name	Value
Molecular Formula	C13H12N2O4S2
Molecular Weight	324.02
AlogP	2.73
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	103.3
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H12N2O4S2

Molecular Weight

324.02

AlogP

2.73

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

103.3

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	93778-19-9
NORMAN SUSDAT
FDA SRS	M4HX59V2CR
PubChem	3022327
ChemSpider	2288870.0

Resources

Reference

CAS NUMBER

93778-19-9

NORMAN SUSDAT

FDA SRS

M4HX59V2CR

PubChem

3022327

ChemSpider

2288870.0

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-MESYL-2-((2-NITROPHENYL)THIO)ANILINE

Structure

Physicochemical Descriptors

Cross References