EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SA393HX4CB
EPA CompTox	DTXSID1071450

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SA393HX4CB

EPA CompTox

DTXSID1071450


InChI Key	IRDVVOKGYRSNHH-UHFFFAOYSA-N
Smiles	Cc1c(Cl)ccc(c1S(=O)(=O)O)[N+](=O)[O-]
InChI	InChI=1S/C7H6ClNO5S/c1-4-5(8)2-3-6(9(10)11)7(4)15(12,13)14/h2-3H,1H3,(H,12,13,14)

InChI Key

IRDVVOKGYRSNHH-UHFFFAOYSA-N

Smiles

Cc1c(Cl)ccc(c1S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C7H6ClNO5S/c1-4-5(8)2-3-6(9(10)11)7(4)15(12,13)14/h2-3H,1H3,(H,12,13,14)

Property Name	Value
Molecular Formula	C7H6Cl1N1O5S1
Molecular Weight	250.97
AlogP	1.8
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	97.51
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C7H6Cl1N1O5S1

Molecular Weight

250.97

AlogP

1.8

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

97.51

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	68368-39-8
NORMAN SUSDAT
FDA SRS	SA393HX4CB
PubChem	110079
ChemSpider	98858.0

Resources

Reference

CAS NUMBER

68368-39-8

NORMAN SUSDAT

FDA SRS

SA393HX4CB

PubChem

110079

ChemSpider

98858.0

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-CHLORO-2-METHYL-6-NITRO-

Structure

Physicochemical Descriptors

Cross References