EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0N97D5G157
EPA CompTox	DTXSID6021458

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0N97D5G157

EPA CompTox

DTXSID6021458


InChI Key	PNENOUKIPPERMY-UHFFFAOYSA-N
Smiles	OCCNc1c(OCCO)cc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2

InChI Key

PNENOUKIPPERMY-UHFFFAOYSA-N

Smiles

OCCNc1c(OCCO)cc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2

Property Name	Value
Molecular Formula	C10H14N2O5
Molecular Weight	242.09
AlogP	0.37
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	104.86
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H14N2O5

Molecular Weight

242.09

AlogP

0.37

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

104.86

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	59820-43-8
NORMAN SUSDAT
FDA SRS	0N97D5G157
PubChem	62158
ChemSpider	55988.0

Resources

Reference

CAS NUMBER

59820-43-8

NORMAN SUSDAT

FDA SRS

0N97D5G157

PubChem

62158

ChemSpider

55988.0

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

HC YELLOW 4

Structure

Physicochemical Descriptors

Cross References