EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3072111

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3072111


InChI Key	USBCPCFTYCPFDC-UHFFFAOYSA-N
Smiles	CN(C1CCCCC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI	InChI=1S/C13H18N2O4S/c1-14(11-7-3-2-4-8-11)20(18,19)13-10-6-5-9-12(13)15(16)17/h5-6,9-11H,2-4,7-8H2,1H3

InChI Key

USBCPCFTYCPFDC-UHFFFAOYSA-N

Smiles

CN(C1CCCCC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]

InChI

InChI=1S/C13H18N2O4S/c1-14(11-7-3-2-4-8-11)20(18,19)13-10-6-5-9-12(13)15(16)17/h5-6,9-11H,2-4,7-8H2,1H3

Property Name	Value
Molecular Formula	C13H18N2O4S1
Molecular Weight	298.1
AlogP	2.55
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	80.52
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H18N2O4S1

Molecular Weight

298.1

AlogP

2.55

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

80.52

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	70693-58-2
NORMAN SUSDAT
PubChem	116813
ChemSpider	99931.0

Resources

Reference

CAS NUMBER

70693-58-2

NORMAN SUSDAT

PubChem

116813

ChemSpider

99931.0

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

BENZENESULFONAMIDE, N-CYCLOHEXYL-N-METHYL-2-NITRO-

Structure

Physicochemical Descriptors

Cross References