EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2MK8FK7CSQ
EPA CompTox	DTXSID7063891

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2MK8FK7CSQ

EPA CompTox

DTXSID7063891


InChI Key	DWDRNKYLWMKWTH-UHFFFAOYSA-N
Smiles	CCOC(=O)Cc1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C10H11NO4/c1-2-15-10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3

InChI Key

DWDRNKYLWMKWTH-UHFFFAOYSA-N

Smiles

CCOC(=O)Cc1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C10H11NO4/c1-2-15-10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3

Property Name	Value
Molecular Formula	C10H11N1O4
Molecular Weight	209.07
AlogP	1.7
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	69.44
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H11N1O4

Molecular Weight

209.07

AlogP

1.7

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

69.44

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	5445-26-1
NORMAN SUSDAT
FDA SRS	2MK8FK7CSQ
PubChem	79517
ChemSpider	71827.0

Resources

Reference

CAS NUMBER

5445-26-1

NORMAN SUSDAT

FDA SRS

2MK8FK7CSQ

PubChem

79517

ChemSpider

71827.0

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

BENZENEACETIC ACID, 4-NITRO-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References