EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7M226SQ8G9
EPA CompTox	DTXSID8036861

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7M226SQ8G9

EPA CompTox

DTXSID8036861


InChI Key	OCEINMLGYDSKFW-UHFFFAOYSA-N
Smiles	O=N(=O)c1cc(ccc1N)c1ccc(c(c1)N(=O)=O)N
InChI	InChI=1S/C12H10N4O4/c13-9-3-1-7(5-11(9)15(17)18)8-2-4-10(14)12(6-8)16(19)20/h1-6H,13-14H2

InChI Key

OCEINMLGYDSKFW-UHFFFAOYSA-N

Smiles

O=N(=O)c1cc(ccc1N)c1ccc(c(c1)N(=O)=O)N

InChI

InChI=1S/C12H10N4O4/c13-9-3-1-7(5-11(9)15(17)18)8-2-4-10(14)12(6-8)16(19)20/h1-6H,13-14H2

Property Name	Value
Molecular Formula	C12H10N4O4
Molecular Weight	274.07
AlogP	2.33
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	138.32
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H10N4O4

Molecular Weight

274.07

AlogP

2.33

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

138.32

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	6271-79-0
NORMAN SUSDAT
FDA SRS	7M226SQ8G9
PubChem	3106720
ChemSpider	2361221.0

Resources

Reference

CAS NUMBER

6271-79-0

NORMAN SUSDAT

FDA SRS

7M226SQ8G9

PubChem

3106720

ChemSpider

2361221.0

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

3,3'-DINITROBENZIDINE

Structure

Physicochemical Descriptors

Cross References