EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4069892

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4069892


InChI Key	ZJGJNPAVJZSQLA-UHFFFAOYSA-N
Smiles	CCOC(=O)CC(=Nc1ccc(cc1)[N+](=O)[O-])OCC
InChI	InChI=1S/C13H16N2O5/c1-3-19-12(9-13(16)20-4-2)14-10-5-7-11(8-6-10)15(17)18/h5-8H,3-4,9H2,1-2H3/b14-12-

InChI Key

ZJGJNPAVJZSQLA-UHFFFAOYSA-N

Smiles

CCOC(=O)CC(=Nc1ccc(cc1)[N+](=O)[O-])OCC

InChI

InChI=1S/C13H16N2O5/c1-3-19-12(9-13(16)20-4-2)14-10-5-7-11(8-6-10)15(17)18/h5-8H,3-4,9H2,1-2H3/b14-12-

Property Name	Value
Molecular Formula	C13H16N2O5
Molecular Weight	280.11
AlogP	2.61
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	91.03
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H16N2O5

Molecular Weight

280.11

AlogP

2.61

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

91.03

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	63468-27-9
NORMAN SUSDAT
PubChem	112681
ChemSpider	100995.0

Resources

Reference

CAS NUMBER

63468-27-9

NORMAN SUSDAT

PubChem

112681

ChemSpider

100995.0

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

PROPANOIC ACID, 3-ETHOXY-3-[(4-NITROPHENYL)IMINO]-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References