EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DM78EN4GUT
EPA CompTox	DTXSID4074807

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DM78EN4GUT

EPA CompTox

DTXSID4074807


InChI Key	AWOPOGMEMRZDQH-UHFFFAOYSA-N
Smiles	CCN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C8H7N5O8/c1-2-9(13(20)21)8-6(11(16)17)3-5(10(14)15)4-7(8)12(18)19/h3-4H,2H2,1H3

InChI Key

AWOPOGMEMRZDQH-UHFFFAOYSA-N

Smiles

CCN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C8H7N5O8/c1-2-9(13(20)21)8-6(11(16)17)3-5(10(14)15)4-7(8)12(18)19/h3-4H,2H2,1H3

Property Name	Value
Molecular Formula	C8H7N5O8
Molecular Weight	301.03
AlogP	1.43
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	6.0
Polar Surface Area	175.8
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C8H7N5O8

Molecular Weight

301.03

AlogP

1.43

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

6.0

Polar Surface Area

175.8

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	6052-13-7
NORMAN SUSDAT
FDA SRS	DM78EN4GUT
PubChem	80150
ChemSpider	72399.0

Resources

Reference

CAS NUMBER

6052-13-7

NORMAN SUSDAT

FDA SRS

DM78EN4GUT

PubChem

80150

ChemSpider

72399.0

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

ETHYL-TETRYL

Structure

Physicochemical Descriptors

Cross References