EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H3FD2V3ZJU
EPA CompTox	DTXSID90234670

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H3FD2V3ZJU

EPA CompTox

DTXSID90234670


InChI Key	PGPHYMZSYHYGEF-UHFFFAOYSA-N
Smiles	CCOC(=O)N1CCC(CC1)Nc1ccccc1[N+](=O)[O-]
InChI	InChI=1S/C14H19N3O4/c1-2-21-14(18)16-9-7-11(8-10-16)15-12-5-3-4-6-13(12)17(19)20/h3-6,11,15H,2,7-10H2,1H3

InChI Key

PGPHYMZSYHYGEF-UHFFFAOYSA-N

Smiles

CCOC(=O)N1CCC(CC1)Nc1ccccc1[N+](=O)[O-]

InChI

InChI=1S/C14H19N3O4/c1-2-21-14(18)16-9-7-11(8-10-16)15-12-5-3-4-6-13(12)17(19)20/h3-6,11,15H,2,7-10H2,1H3

Property Name	Value
Molecular Formula	C14H19N3O4
Molecular Weight	293.14
AlogP	2.63
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	84.71
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H19N3O4

Molecular Weight

293.14

AlogP

2.63

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

84.71

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	85443-52-3
NORMAN SUSDAT
FDA SRS	H3FD2V3ZJU
PubChem	3020732
ChemSpider	2287545.0

Resources

Reference

CAS NUMBER

85443-52-3

NORMAN SUSDAT

FDA SRS

H3FD2V3ZJU

PubChem

3020732

ChemSpider

2287545.0

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 4-((2-NITROPHENYL)AMINO)PIPERIDINE-1-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References