EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TMX52WQD8Q
EPA CompTox	DTXSID2071071

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TMX52WQD8Q

EPA CompTox

DTXSID2071071


InChI Key	GLXVIYXAYZPDSM-UHFFFAOYSA-N
Smiles	CCOC(=O)Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C10H10N2O6/c1-2-18-10(13)5-7-3-4-8(11(14)15)6-9(7)12(16)17/h3-4,6H,2,5H2,1H3

InChI Key

GLXVIYXAYZPDSM-UHFFFAOYSA-N

Smiles

CCOC(=O)Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C10H10N2O6/c1-2-18-10(13)5-7-3-4-8(11(14)15)6-9(7)12(16)17/h3-4,6H,2,5H2,1H3

Property Name	Value
Molecular Formula	C10H10N2O6
Molecular Weight	254.05
AlogP	1.61
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	112.58
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H10N2O6

Molecular Weight

254.05

AlogP

1.61

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

112.58

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	68084-17-3
NORMAN SUSDAT
FDA SRS	TMX52WQD8Q
PubChem	106546
ChemSpider	95916.0

Resources

Reference

CAS NUMBER

68084-17-3

NORMAN SUSDAT

FDA SRS

TMX52WQD8Q

PubChem

106546

ChemSpider

95916.0

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

BENZENEACETIC ACID, 2,4-DINITRO-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References