EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E9KY7LH3TA
EPA CompTox	DTXSID9061201

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E9KY7LH3TA

EPA CompTox

DTXSID9061201


InChI Key	NGRXSVFCLHVGKU-UHFFFAOYSA-N
Smiles	CCOC(=O)CC(=O)c1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3

InChI Key

NGRXSVFCLHVGKU-UHFFFAOYSA-N

Smiles

CCOC(=O)CC(=O)c1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3

Property Name	Value
Molecular Formula	C11H11N1O5
Molecular Weight	237.06
AlogP	1.73
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	86.51
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H11N1O5

Molecular Weight

237.06

AlogP

1.73

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

86.51

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	838-57-3
NORMAN SUSDAT
FDA SRS	E9KY7LH3TA
PubChem	13281
ChemSpider	12721.0

Resources

Reference

CAS NUMBER

838-57-3

NORMAN SUSDAT

FDA SRS

E9KY7LH3TA

PubChem

13281

ChemSpider

12721.0

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

BENZENEPROPANOIC ACID, 4-NITRO-.BETA.-OXO-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References