EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S4NUS38DHA
EPA CompTox	DTXSID60202700

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S4NUS38DHA

EPA CompTox

DTXSID60202700


InChI Key	LJMCUUNDKMWSJZ-UHFFFAOYSA-N
Smiles	O=C(NNS(=O)(=O)c1ccccc1)c1cccnc1
InChI	InChI=1S/C12H11N3O3S/c16-12(10-5-4-8-13-9-10)14-15-19(17,18)11-6-2-1-3-7-11/h1-9,15H,(H,14,16)

InChI Key

LJMCUUNDKMWSJZ-UHFFFAOYSA-N

Smiles

O=C(NNS(=O)(=O)c1ccccc1)c1cccnc1

InChI

InChI=1S/C12H11N3O3S/c16-12(10-5-4-8-13-9-10)14-15-19(17,18)11-6-2-1-3-7-11/h1-9,15H,(H,14,16)

Property Name	Value
Molecular Formula	C12H11N3O3S1
Molecular Weight	277.05
AlogP	1.28
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	91.65
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H11N3O3S1

Molecular Weight

277.05

AlogP

1.28

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

91.65

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	5433-39-6
NORMAN SUSDAT
FDA SRS	S4NUS38DHA
PubChem	73099
ChemSpider	65883.0

Resources

Reference

CAS NUMBER

5433-39-6

NORMAN SUSDAT

FDA SRS

S4NUS38DHA

PubChem

73099

ChemSpider

65883.0

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

N'-BENZENESULPHONO-N-NICOTINOHYDRAZIDE

Structure

Physicochemical Descriptors

Cross References