EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80161168

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80161168


InChI Key	JIFNBGMOBAYSNR-UHFFFAOYSA-N
Smiles	[O-][N+](=O)OCN(CN(CN(CN(CO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C5H10N10O14/c16-10(17)6(2-8(12(20)21)4-28-14(24)25)1-7(11(18)19)3-9(13(22)23)5-29-15(26)27/h1-5H2

InChI Key

JIFNBGMOBAYSNR-UHFFFAOYSA-N

Smiles

[O-][N+](=O)OCN(CN(CN(CN(CO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C5H10N10O14/c16-10(17)6(2-8(12(20)21)4-28-14(24)25)1-7(11(18)19)3-9(13(22)23)5-29-15(26)27/h1-5H2

Property Name	Value
Molecular Formula	C5H10N10O14
Molecular Weight	434.04
AlogP	-2.83
Hydrogen Bond Acceptor	14.0
Number of Rotational Bond	16.0
Polar Surface Area	290.26
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C5H10N10O14

Molecular Weight

434.04

AlogP

-2.83

Hydrogen Bond Acceptor

14.0

Number of Rotational Bond

16.0

Polar Surface Area

290.26

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	13979-94-7
NORMAN SUSDAT
PubChem	84128
ChemSpider	75898.0

Resources

Reference

CAS NUMBER

13979-94-7

NORMAN SUSDAT

PubChem

84128

ChemSpider

75898.0

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

2,4,6,8-TETRANITRO-2,4,6,8-TETRAAZANONANE-1,9-DIYL DINITRATE

Structure

Physicochemical Descriptors

Cross References