EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VGF967AJX2
EPA CompTox	DTXSID8074312

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VGF967AJX2

EPA CompTox

DTXSID8074312


InChI Key	KQRJATLINVYHEZ-UHFFFAOYSA-N
Smiles	Cc1c(cc(N)cc1[N+]([O-])=O)[N+]([O-])=O
InChI	InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3

InChI Key

KQRJATLINVYHEZ-UHFFFAOYSA-N

Smiles

Cc1c(cc(N)cc1[N+]([O-])=O)[N+]([O-])=O

InChI

InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3

Property Name	Value
Molecular Formula	C7H7N3O4
Molecular Weight	197.04
AlogP	1.39
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	112.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H7N3O4

Molecular Weight

197.04

AlogP

1.39

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

112.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	19406-51-0
NORMAN SUSDAT
FDA SRS	VGF967AJX2
PubChem	29574
ChemSpider	27494.0

Resources

Reference

CAS NUMBER

19406-51-0

NORMAN SUSDAT

FDA SRS

VGF967AJX2

PubChem

29574

ChemSpider

27494.0

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

4-AMINO-2,6-DINITROTOLUENE

Structure

Physicochemical Descriptors

Cross References