EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2FPR7MQ28Q
EPA CompTox	DTXSID30204731

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2FPR7MQ28Q

EPA CompTox

DTXSID30204731


InChI Key	DPXZULKECUHOKO-UHFFFAOYSA-N
Smiles	CCOc1cc(N)c(OCC)cc1[N+](=O)[O-]
InChI	InChI=1S/C10H14N2O4/c1-3-15-9-6-8(12(13)14)10(16-4-2)5-7(9)11/h5-6H,3-4,11H2,1-2H3

InChI Key

DPXZULKECUHOKO-UHFFFAOYSA-N

Smiles

CCOc1cc(N)c(OCC)cc1[N+](=O)[O-]

InChI

InChI=1S/C10H14N2O4/c1-3-15-9-6-8(12(13)14)10(16-4-2)5-7(9)11/h5-6H,3-4,11H2,1-2H3

Property Name	Value
Molecular Formula	C10H14N2O4
Molecular Weight	226.1
AlogP	1.97
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	87.62
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H14N2O4

Molecular Weight

226.1

AlogP

1.97

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

87.62

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	56185-25-2
NORMAN SUSDAT
FDA SRS	2FPR7MQ28Q
PubChem	92051
ChemSpider	83114.0

Resources

Reference

CAS NUMBER

56185-25-2

NORMAN SUSDAT

FDA SRS

2FPR7MQ28Q

PubChem

92051

ChemSpider

83114.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,5-DIETHOXY-4-NITROANILINE

Structure

Physicochemical Descriptors

Cross References