EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GN8S7ZES0F
EPA CompTox	DTXSID2048248

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GN8S7ZES0F

EPA CompTox

DTXSID2048248


InChI Key	GQZQCROBCYNTMU-UHFFFAOYSA-N
Smiles	[O-]S(=O)(=O)CNNC(=O)c1ccncc1
InChI	InChI=1S/C7H9N3O4S/c11-7(6-1-3-8-4-2-6)10-9-5-15(12,13)14/h1-4,9H,5H2,(H,10,11)(H,12,13,14)

InChI Key

GQZQCROBCYNTMU-UHFFFAOYSA-N

Smiles

[O-]S(=O)(=O)CNNC(=O)c1ccncc1

InChI

InChI=1S/C7H9N3O4S/c11-7(6-1-3-8-4-2-6)10-9-5-15(12,13)14/h1-4,9H,5H2,(H,10,11)(H,12,13,14)

Property Name	Value
Molecular Formula	C7H9N3O4S1
Molecular Weight	231.03
AlogP	-0.84
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	108.39
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C7H9N3O4S1

Molecular Weight

231.03

AlogP

-0.84

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

108.39

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	13447-95-5
NORMAN SUSDAT
FDA SRS	GN8S7ZES0F
PubChem	3769
ChemSpider	3637.0

Resources

Reference

CAS NUMBER

13447-95-5

NORMAN SUSDAT

FDA SRS

GN8S7ZES0F

PubChem

3769

ChemSpider

3637.0

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

ISONIAZID METHANESULFONATE

Structure

Physicochemical Descriptors

Cross References