EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40968958

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40968958


InChI Key	HEVNLMSJUFKWBS-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC(=CC=C1S(=O)(=O)Cl)C
InChI	InChI=1/C7H6ClNO4S/c1-5-2-3-7(14(8,12)13)6(4-5)9(10)11/h2-4H,1H3

InChI Key

HEVNLMSJUFKWBS-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC(=CC=C1S(=O)(=O)Cl)C

InChI

InChI=1/C7H6ClNO4S/c1-5-2-3-7(14(8,12)13)6(4-5)9(10)11/h2-4H,1H3

Property Name	Value
Molecular Formula	C7H7ClNO4S
Molecular Weight	234.97
AlogP	1.83
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	77.28
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H7ClNO4S

Molecular Weight

234.97

AlogP

1.83

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

77.28

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	54090-41-4
NORMAN SUSDAT
PubChem	104689

Resources

Reference

CAS NUMBER

54090-41-4

NORMAN SUSDAT

PubChem

104689

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

2-NITRO-P-TOLUENESULPHONYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References