EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7X2UW99BD2
EPA CompTox	DTXSID70229064

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7X2UW99BD2

EPA CompTox

DTXSID70229064


InChI Key	AKWXORMMOJRIBI-UHFFFAOYSA-N
Smiles	CCOC(=O)C(=O)Cc1c(cccc1)[N+](=O)[O-]
InChI	InChI=1S/C11H11NO5/c1-2-17-11(14)10(13)7-8-5-3-4-6-9(8)12(15)16/h3-6H,2,7H2,1H3

InChI Key

AKWXORMMOJRIBI-UHFFFAOYSA-N

Smiles

CCOC(=O)C(=O)Cc1c(cccc1)[N+](=O)[O-]

InChI

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

Property Name	Value
Molecular Formula	C11H11N1O5
Molecular Weight	237.06
AlogP	1.27
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

1.27

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

86.51

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	784-98-5
NORMAN SUSDAT
FDA SRS	7X2UW99BD2
PubChem	69915
ChemSpider	5516.0

Resources

Reference

CAS NUMBER

784-98-5

NORMAN SUSDAT

FDA SRS

7X2UW99BD2

PubChem

69915

ChemSpider

5516.0

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

ETHYL 3-(O-NITROPHENYL)PYRUVATE

Structure

Physicochemical Descriptors

Cross References