EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID40240968

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID40240968


InChI Key	FWMYYRQSLCZOOL-UHFFFAOYSA-M
Smiles	[Na+].O=S(=O)([O-])C1=CC(=CC=C1NC=2N=C(Cl)N=C(Cl)N2)C
InChI	InChI=1/C10H8Cl2N4O3S.Na/c1-5-2-3-6(7(4-5)20(17,18)19)13-10-15-8(11)14-9(12)16-10;/h2-4H,1H3,(H,17,18,19)(H,13,14,15,16);/q;+1/p-1

InChI Key

FWMYYRQSLCZOOL-UHFFFAOYSA-M

Smiles

[Na+].O=S(=O)([O-])C1=CC(=CC=C1NC=2N=C(Cl)N=C(Cl)N2)C

InChI

InChI=1/C10H8Cl2N4O3S.Na/c1-5-2-3-6(7(4-5)20(17,18)19)13-10-15-8(11)14-9(12)16-10;/h2-4H,1H3,(H,17,18,19)(H,13,14,15,16);/q;+1/p-1

Property Name	Value
Molecular Formula	C10H8Cl2N4O3S
Molecular Weight	355.95
AlogP	-1.44
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	111.13
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C10H8Cl2N4O3S

Molecular Weight

355.95

AlogP

-1.44

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

111.13

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	94199-98-1
NORMAN SUSDAT
PubChem	11971326

Resources

Reference

CAS NUMBER

94199-98-1

NORMAN SUSDAT

PubChem

11971326

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

SODIUM 4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]TOLUENE-3-SULPHONATE

Structure

Physicochemical Descriptors

Cross References