EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KSR5R1E31I
EPA CompTox	DTXSID7041625

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KSR5R1E31I

EPA CompTox

DTXSID7041625


InChI Key	WDRGQGLIUAMOOC-UHFFFAOYSA-N
Smiles	OC(=O)CONC(=O)c1ccccc1
InChI	InChI=1S/C9H9NO4/c11-8(12)6-14-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

InChI Key

WDRGQGLIUAMOOC-UHFFFAOYSA-N

Smiles

OC(=O)CONC(=O)c1ccccc1

InChI

InChI=1S/C9H9NO4/c11-8(12)6-14-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

Property Name	Value
Molecular Formula	C9H9N1O4
Molecular Weight	195.05
AlogP	1.01
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	79.12
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H9N1O4

Molecular Weight

195.05

AlogP

1.01

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

79.12

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5251-93-4
NORMAN SUSDAT
FDA SRS	KSR5R1E31I
PubChem	21322
ChemSpider	20040.0

Resources

Reference

CAS NUMBER

5251-93-4

NORMAN SUSDAT

FDA SRS

KSR5R1E31I

PubChem

21322

ChemSpider

20040.0

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

BENZADOX

Structure

Physicochemical Descriptors

Cross References