EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JT24L3ZSA7
EPA CompTox	DTXSID2070970

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JT24L3ZSA7

EPA CompTox

DTXSID2070970


InChI Key	PPOLVIMYSMIWCR-UHFFFAOYSA-N
Smiles	Cc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)NCCO
InChI	InChI=1S/C9H12N2O5S/c1-7-2-3-8(11(13)14)6-9(7)17(15,16)10-4-5-12/h2-3,6,10,12H,4-5H2,1H3

InChI Key

PPOLVIMYSMIWCR-UHFFFAOYSA-N

Smiles

Cc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)NCCO

InChI

InChI=1S/C9H12N2O5S/c1-7-2-3-8(11(13)14)6-9(7)17(15,16)10-4-5-12/h2-3,6,10,12H,4-5H2,1H3

Property Name	Value
Molecular Formula	C9H12N2O5S1
Molecular Weight	260.05
AlogP	0.17
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	109.54
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H12N2O5S1

Molecular Weight

260.05

AlogP

0.17

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

109.54

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	68003-40-7
NORMAN SUSDAT
FDA SRS	JT24L3ZSA7
PubChem	106352
ChemSpider	73148.0

Resources

Reference

CAS NUMBER

68003-40-7

NORMAN SUSDAT

FDA SRS

JT24L3ZSA7

PubChem

106352

ChemSpider

73148.0

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-(2-HYDROXYETHYL)-2-METHYL-5-NITRO-

Structure

Physicochemical Descriptors

Cross References