EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9NE2W7JJM3
EPA CompTox	DTXSID50177433

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9NE2W7JJM3

EPA CompTox

DTXSID50177433


InChI Key	ACYLUAGCBGTEJF-UHFFFAOYSA-N
Smiles	NS(=O)(=O)c1c(Cl)c(cc(c1)C(=O)O)[N+](=O)[O-]
InChI	InChI=1S/C7H5ClN2O6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)(H2,9,15,16)

InChI Key

ACYLUAGCBGTEJF-UHFFFAOYSA-N

Smiles

NS(=O)(=O)c1c(Cl)c(cc(c1)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C7H5ClN2O6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)(H2,9,15,16)

Property Name	Value
Molecular Formula	C7H5Cl1N2O6S1
Molecular Weight	279.96
AlogP	0.59
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	140.6
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C7H5Cl1N2O6S1

Molecular Weight

279.96

AlogP

0.59

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

140.6

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	22892-96-2
NORMAN SUSDAT
FDA SRS	9NE2W7JJM3
PubChem	89893
ChemSpider	81142.0

Resources

Reference

CAS NUMBER

22892-96-2

NORMAN SUSDAT

FDA SRS

9NE2W7JJM3

PubChem

89893

ChemSpider

81142.0

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

4-CHLORO-3-NITRO-5-SULPHAMOYLBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References