EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	97F7BLE97S
EPA CompTox	DTXSID4061333

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

97F7BLE97S

EPA CompTox

DTXSID4061333


InChI Key	NDLIRBZKZSDGSO-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)N=[N+]=[N-]
InChI	InChI=1S/C7H7N3O2S/c1-6-2-4-7(5-3-6)13(11,12)10-9-8/h2-5H,1H3

InChI Key

NDLIRBZKZSDGSO-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)N=[N+]=[N-]

InChI

InChI=1S/C7H7N3O2S/c1-6-2-4-7(5-3-6)13(11,12)10-9-8/h2-5H,1H3

Property Name	Value
Molecular Formula	C7H7N3O2S1
Molecular Weight	197.03
AlogP	1.99
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	82.9
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H7N3O2S1

Molecular Weight

197.03

AlogP

1.99

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

82.9

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	941-55-9
NORMAN SUSDAT
FDA SRS	97F7BLE97S
PubChem	13661
ChemSpider	13072.0

Resources

Reference

CAS NUMBER

941-55-9

NORMAN SUSDAT

FDA SRS

97F7BLE97S

PubChem

13661

ChemSpider

13072.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

P-TOLUENESULFONYL AZIDE

Structure

Physicochemical Descriptors

Cross References