EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L8L6C7WE2F
EPA CompTox	DTXSID40185340

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L8L6C7WE2F

EPA CompTox

DTXSID40185340


InChI Key	VEEUCCPATNOHPT-UHFFFAOYSA-N
Smiles	NCCNc1ncccc1[N+](=O)[O-]
InChI	InChI=1S/C7H10N4O2/c8-3-5-10-7-6(11(12)13)2-1-4-9-7/h1-2,4H,3,5,8H2,(H,9,10)

InChI Key

VEEUCCPATNOHPT-UHFFFAOYSA-N

Smiles

NCCNc1ncccc1[N+](=O)[O-]

InChI

InChI=1S/C7H10N4O2/c8-3-5-10-7-6(11(12)13)2-1-4-9-7/h1-2,4H,3,5,8H2,(H,9,10)

Property Name	Value
Molecular Formula	C7H10N4O2
Molecular Weight	182.08
AlogP	0.36
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	94.08
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H10N4O2

Molecular Weight

182.08

AlogP

0.36

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

94.08

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	31411-12-8
NORMAN SUSDAT
FDA SRS	L8L6C7WE2F
PubChem	2728285
ChemSpider	2010282.0

Resources

Reference

CAS NUMBER

31411-12-8

NORMAN SUSDAT

FDA SRS

L8L6C7WE2F

PubChem

2728285

ChemSpider

2010282.0

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

N-(3-NITRO-2-PYRIDYL)ETHYLENEDIAMINE

Structure

Physicochemical Descriptors

Cross References