EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60168736

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60168736


InChI Key	YBOZRPPSBVIHGJ-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccccc1CCc1ccccc1[N+](=O)[O-]
InChI	InChI=1S/C14H12N2O4/c17-15(18)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(19)20/h1-8H,9-10H2

InChI Key

YBOZRPPSBVIHGJ-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccccc1CCc1ccccc1[N+](=O)[O-]

InChI

InChI=1S/C14H12N2O4/c17-15(18)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(19)20/h1-8H,9-10H2

Property Name	Value
Molecular Formula	C14H12N2O4
Molecular Weight	272.08
AlogP	3.29
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	86.28
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H12N2O4

Molecular Weight

272.08

AlogP

3.29

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

86.28

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	16968-19-7
NORMAN SUSDAT
PubChem	28168
ChemSpider	26203.0

Resources

Reference

CAS NUMBER

16968-19-7

NORMAN SUSDAT

PubChem

28168

ChemSpider

26203.0

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

2,2'-DINITROBIBENZYL

Structure

Physicochemical Descriptors

Cross References