EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RPQ5BW6MPZ
EPA CompTox	DTXSID6071451

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RPQ5BW6MPZ

EPA CompTox

DTXSID6071451


InChI Key	ABQUUVRUHRHFHR-UHFFFAOYSA-N
Smiles	Cc1c(Cl)cc(c(c1Cl)[N+](=O)[O-])S(=O)(=O)O
InChI	InChI=1S/C7H5Cl2NO5S/c1-3-4(8)2-5(16(13,14)15)7(6(3)9)10(11)12/h2H,1H3,(H,13,14,15)

InChI Key

ABQUUVRUHRHFHR-UHFFFAOYSA-N

Smiles

Cc1c(Cl)cc(c(c1Cl)[N+](=O)[O-])S(=O)(=O)O

InChI

InChI=1S/C7H5Cl2NO5S/c1-3-4(8)2-5(16(13,14)15)7(6(3)9)10(11)12/h2H,1H3,(H,13,14,15)

Property Name	Value
Molecular Formula	C7H5Cl2N1O5S1
Molecular Weight	284.93
AlogP	2.46
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	97.51
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C7H5Cl2N1O5S1

Molecular Weight

284.93

AlogP

2.46

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

97.51

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	68368-40-1
NORMAN SUSDAT
FDA SRS	RPQ5BW6MPZ
PubChem	110080
ChemSpider	98859.0

Resources

Reference

CAS NUMBER

68368-40-1

NORMAN SUSDAT

FDA SRS

RPQ5BW6MPZ

PubChem

110080

ChemSpider

98859.0

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

BENZENESULFONIC ACID, 3,5-DICHLORO-4-METHYL-2-NITRO-

Structure

Physicochemical Descriptors

Cross References