EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	JZ4P5Q5GQH
EPA CompTox	DTXSID40234266

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

JZ4P5Q5GQH

EPA CompTox

DTXSID40234266


InChI Key	BBGQOMSAZOPRBP-UHFFFAOYSA-M
Smiles	[Na+].O=S(=O)([O-])C1=CC=C(N)C(=C1N)C
InChI	InChI=1/C7H10N2O3S.Na/c1-4-5(8)2-3-6(7(4)9)13(10,11)12;/h2-3H,8-9H2,1H3,(H,10,11,12);/q;+1/p-1

InChI Key

BBGQOMSAZOPRBP-UHFFFAOYSA-M

Smiles

[Na+].O=S(=O)([O-])C1=CC=C(N)C(=C1N)C

InChI

InChI=1/C7H10N2O3S.Na/c1-4-5(8)2-3-6(7(4)9)13(10,11)12;/h2-3H,8-9H2,1H3,(H,10,11,12);/q;+1/p-1

Property Name	Value
Molecular Formula	C7H10N2O3S
Molecular Weight	224.02
AlogP	-2.93
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	109.24
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H10N2O3S

Molecular Weight

224.02

AlogP

-2.93

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

109.24

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	85135-99-5
NORMAN SUSDAT
FDA SRS	JZ4P5Q5GQH
PubChem	3020395

Resources

Reference

CAS NUMBER

85135-99-5

NORMAN SUSDAT

FDA SRS

JZ4P5Q5GQH

PubChem

3020395

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SODIUM 2,6-DIAMINOTOLUENE-3-SULPHONATE

Structure

Physicochemical Descriptors

Cross References