EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CK8UX2A3X7
EPA CompTox	DTXSID20207973

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CK8UX2A3X7

EPA CompTox

DTXSID20207973


InChI Key	SPOWAUDUGZVURQ-UHFFFAOYSA-N
Smiles	Cc1c(N)cc(cc1N)[N+](=O)[O-]
InChI	InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3

InChI Key

SPOWAUDUGZVURQ-UHFFFAOYSA-N

Smiles

Cc1c(N)cc(cc1N)[N+](=O)[O-]

InChI

InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3

Property Name	Value
Molecular Formula	C7H9N3O2
Molecular Weight	167.07
AlogP	1.07
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	95.18
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H9N3O2

Molecular Weight

167.07

AlogP

1.07

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

95.18

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	59229-75-3
NORMAN SUSDAT
FDA SRS	CK8UX2A3X7
PubChem	91671
ChemSpider	82774.0

Resources

Reference

CAS NUMBER

59229-75-3

NORMAN SUSDAT

FDA SRS

CK8UX2A3X7

PubChem

91671

ChemSpider

82774.0

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

2,6-DIAMINO-4-NITROTOLUENE

Structure

Physicochemical Descriptors

Cross References