EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DT9NA7ZDD8
EPA CompTox	DTXSID4025749

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DT9NA7ZDD8

EPA CompTox

DTXSID4025749


InChI Key	RUKISNQKOIKZGT-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1c(Nc2ccccc2)cccc1
InChI	InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H

InChI Key

RUKISNQKOIKZGT-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1c(Nc2ccccc2)cccc1

InChI

InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H

Property Name	Value
Molecular Formula	C12H10N2O2
Molecular Weight	214.07
AlogP	3.34
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	55.17
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H10N2O2

Molecular Weight

214.07

AlogP

3.34

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

55.17

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	119-75-5
NORMAN SUSDAT
FDA SRS	DT9NA7ZDD8
PubChem	8407
ChemSpider	8100.0

Resources

Reference

CAS NUMBER

119-75-5

NORMAN SUSDAT

FDA SRS

DT9NA7ZDD8

PubChem

8407

ChemSpider

8100.0

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

2-NITRODIPHENYLAMINE

Structure

Physicochemical Descriptors

Cross References