EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UAS2F99LAQ
EPA CompTox	DTXSID1070773

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UAS2F99LAQ

EPA CompTox

DTXSID1070773


InChI Key	VMAGMDKWMAYFDW-UHFFFAOYSA-N
Smiles	CCc1c(cc(cc1)S(=O)(=O)O)[N+](=O)[O-]
InChI	InChI=1S/C8H9NO5S/c1-2-6-3-4-7(15(12,13)14)5-8(6)9(10)11/h3-5H,2H2,1H3,(H,12,13,14)

InChI Key

VMAGMDKWMAYFDW-UHFFFAOYSA-N

Smiles

CCc1c(cc(cc1)S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C8H9NO5S/c1-2-6-3-4-7(15(12,13)14)5-8(6)9(10)11/h3-5H,2H2,1H3,(H,12,13,14)

Property Name	Value
Molecular Formula	C8H9N1O5S1
Molecular Weight	231.02
AlogP	1.4
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	97.51
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H9N1O5S1

Molecular Weight

231.02

AlogP

1.4

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

97.51

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	67892-48-2
NORMAN SUSDAT
FDA SRS	UAS2F99LAQ
PubChem	171961
ChemSpider	150310.0

Resources

Reference

CAS NUMBER

67892-48-2

NORMAN SUSDAT

FDA SRS

UAS2F99LAQ

PubChem

171961

ChemSpider

150310.0

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, 4-ETHYL-3-NITRO-

Structure

Physicochemical Descriptors

Cross References