EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4I203628MT
EPA CompTox	DTXSID8046903

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4I203628MT

EPA CompTox

DTXSID8046903


InChI Key	XQCFHQBGMWUEMY-UHFFFAOYSA-N
Smiles	NC(=NN=C(/C=C/c1ccc(o1)[N+](=O)[O-])/C=C/c1ccc(o1)[N+](=O)[O-])N
InChI	InChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19(21)22)2-4-11-6-8-13(26-11)20(23)24/h1-8H,(H4,15,16,18)

InChI Key

XQCFHQBGMWUEMY-UHFFFAOYSA-N

Smiles

NC(=NN=C(/C=C/c1ccc(o1)[N+](=O)[O-])/C=C/c1ccc(o1)[N+](=O)[O-])N

InChI

InChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19(21)22)2-4-11-6-8-13(26-11)20(23)24/h1-8H,(H4,15,16,18)

Property Name	Value
Molecular Formula	C14H12N6O6
Molecular Weight	360.08
AlogP	2.25
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	186.82
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C14H12N6O6

Molecular Weight

360.08

AlogP

2.25

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

186.82

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	804-36-4
NORMAN SUSDAT
FDA SRS	4I203628MT
PubChem	6252910
ChemSpider	4863110.0

Resources

Reference

CAS NUMBER

804-36-4

NORMAN SUSDAT

FDA SRS

4I203628MT

PubChem

6252910

ChemSpider

4863110.0

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

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Structure

Physicochemical Descriptors

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