EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T2KT3VGJ27
EPA CompTox	DTXSID30162680

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T2KT3VGJ27

EPA CompTox

DTXSID30162680


InChI Key	RHTGPRLQFAYVBM-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(c(Nc2c(cccc2)[N+](=O)[O-])cc1)[N+](=O)[O-]
InChI	InChI=1S/C12H8N4O6/c17-14(18)8-5-6-10(12(7-8)16(21)22)13-9-3-1-2-4-11(9)15(19)20/h1-7,13H

InChI Key

RHTGPRLQFAYVBM-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(c(Nc2c(cccc2)[N+](=O)[O-])cc1)[N+](=O)[O-]

InChI

InChI=1S/C12H8N4O6/c17-14(18)8-5-6-10(12(7-8)16(21)22)13-9-3-1-2-4-11(9)15(19)20/h1-7,13H

Property Name	Value
Molecular Formula	C12H8N4O6
Molecular Weight	304.04
AlogP	3.15
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	141.45
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C12H8N4O6

Molecular Weight

304.04

AlogP

3.15

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

141.45

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	14434-10-7
NORMAN SUSDAT
FDA SRS	T2KT3VGJ27
PubChem	84434
ChemSpider	76165.0

Resources

Reference

CAS NUMBER

14434-10-7

NORMAN SUSDAT

FDA SRS

T2KT3VGJ27

PubChem

84434

ChemSpider

76165.0

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

2,4-DINITRO-N-(2-NITROPHENYL)ANILINE

Structure

Physicochemical Descriptors

Cross References