EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NK9CQ92U8V
EPA CompTox	DTXSID4069711

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NK9CQ92U8V

EPA CompTox

DTXSID4069711


InChI Key	GXVZEBWLFFMKMY-UHFFFAOYSA-N
Smiles	COc1c(NC(=O)CC(=O)c2cccc(c2)[N+](=O)[O-])cccc1
InChI	InChI=1S/C16H14N2O5/c1-23-15-8-3-2-7-13(15)17-16(20)10-14(19)11-5-4-6-12(9-11)18(21)22/h2-9H,10H2,1H3,(H,17,20)

InChI Key

GXVZEBWLFFMKMY-UHFFFAOYSA-N

Smiles

COc1c(NC(=O)CC(=O)c2cccc(c2)[N+](=O)[O-])cccc1

InChI

InChI=1S/C16H14N2O5/c1-23-15-8-3-2-7-13(15)17-16(20)10-14(19)11-5-4-6-12(9-11)18(21)22/h2-9H,10H2,1H3,(H,17,20)

Property Name	Value
Molecular Formula	C16H14N2O5
Molecular Weight	314.09
AlogP	3.46
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	102.03
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H14N2O5

Molecular Weight

314.09

AlogP

3.46

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

102.03

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	63134-28-1
NORMAN SUSDAT
FDA SRS	NK9CQ92U8V
PubChem	113058
ChemSpider	101332.0

Resources

Reference

CAS NUMBER

63134-28-1

NORMAN SUSDAT

FDA SRS

NK9CQ92U8V

PubChem

113058

ChemSpider

101332.0

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

BENZENEPROPANAMIDE, N-(2-METHOXYPHENYL)-3-NITRO-.BETA.-OXO-

Structure

Physicochemical Descriptors

Cross References