EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2X9XP38FEY
EPA CompTox	DTXSID80239851

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2X9XP38FEY

EPA CompTox

DTXSID80239851


InChI Key	FIBJEQINQFELMJ-UHFFFAOYSA-N
Smiles	Cc1c(Oc2c(cc(cc2)[N+](=O)[O-])S(=O)(=O)O)cccc1
InChI	InChI=1S/C13H11NO6S/c1-9-4-2-3-5-11(9)20-12-7-6-10(14(15)16)8-13(12)21(17,18)19/h2-8H,1H3,(H,17,18,19)

InChI Key

FIBJEQINQFELMJ-UHFFFAOYSA-N

Smiles

Cc1c(Oc2c(cc(cc2)[N+](=O)[O-])S(=O)(=O)O)cccc1

InChI

InChI=1S/C13H11NO6S/c1-9-4-2-3-5-11(9)20-12-7-6-10(14(15)16)8-13(12)21(17,18)19/h2-8H,1H3,(H,17,18,19)

Property Name	Value
Molecular Formula	C13H11N1O6S1
Molecular Weight	309.03
AlogP	2.94
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	106.74
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H11N1O6S1

Molecular Weight

309.03

AlogP

2.94

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

106.74

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	93893-57-3
NORMAN SUSDAT
FDA SRS	2X9XP38FEY
PubChem	3022811
ChemSpider	2289218.0

Resources

Reference

CAS NUMBER

93893-57-3

NORMAN SUSDAT

FDA SRS

2X9XP38FEY

PubChem

3022811

ChemSpider

2289218.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-(2-METHYLPHENOXY)-5-NITROBENZENESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References