EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H47R6AUS6R
EPA CompTox	DTXSID90152845

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H47R6AUS6R

EPA CompTox

DTXSID90152845


InChI Key	RPQSKHWNIKZEAI-UHFFFAOYSA-N
Smiles	CCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C8H8N2O4/c1-2-6-3-4-7(9(11)12)5-8(6)10(13)14/h3-5H,2H2,1H3

InChI Key

RPQSKHWNIKZEAI-UHFFFAOYSA-N

Smiles

CCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C8H8N2O4/c1-2-6-3-4-7(9(11)12)5-8(6)10(13)14/h3-5H,2H2,1H3

Property Name	Value
Molecular Formula	C8H8N2O4
Molecular Weight	196.05
AlogP	2.07
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	86.28
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H8N2O4

Molecular Weight

196.05

AlogP

2.07

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

86.28

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1204-29-1
NORMAN SUSDAT
FDA SRS	H47R6AUS6R
PubChem	70999
ChemSpider	64160.0

Resources

Reference

CAS NUMBER

1204-29-1

NORMAN SUSDAT

FDA SRS

H47R6AUS6R

PubChem

70999

ChemSpider

64160.0

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

1-ETHYL-2,4-DINITROBENZENE

Structure

Physicochemical Descriptors

Cross References