EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T9UC8TJB58
EPA CompTox	DTXSID90177432

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T9UC8TJB58

EPA CompTox

DTXSID90177432


InChI Key	AFRAGFLBINOHDV-UHFFFAOYSA-N
Smiles	OC(=O)c1cc(c(Cl)c(c1)[N+](=O)[O-])S(=O)(=O)Cl
InChI	InChI=1S/C7H3Cl2NO6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)

InChI Key

AFRAGFLBINOHDV-UHFFFAOYSA-N

Smiles

OC(=O)c1cc(c(Cl)c(c1)[N+](=O)[O-])S(=O)(=O)Cl

InChI

InChI=1S/C7H3Cl2NO6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)

Property Name	Value
Molecular Formula	C7H3Cl2N1O6S1
Molecular Weight	298.91
AlogP	1.87
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	114.58
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C7H3Cl2N1O6S1

Molecular Weight

298.91

AlogP

1.87

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

114.58

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	22892-95-1
NORMAN SUSDAT
FDA SRS	T9UC8TJB58
PubChem	89892
ChemSpider	81141.0

Resources

Reference

CAS NUMBER

22892-95-1

NORMAN SUSDAT

FDA SRS

T9UC8TJB58

PubChem

89892

ChemSpider

81141.0

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-5-CHLOROSULPHONYL-3-NITROBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References