EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	Y50DZH35VZ
EPA CompTox	DTXSID70159079

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

Y50DZH35VZ

EPA CompTox

DTXSID70159079


InChI Key	GZSMZOZGZVJTLF-UHFFFAOYSA-N
Smiles	Cl.O=C(C1=CC=CC(=C1)[N+](=O)[O-])CCN2CCCCCC2
InChI	InChI=1/C15H20N2O3.ClH/c18-15(8-11-16-9-3-1-2-4-10-16)13-6-5-7-14(12-13)17(19)20;/h5-7,12H,1-4,8-11H2;1H

InChI Key

GZSMZOZGZVJTLF-UHFFFAOYSA-N

Smiles

Cl.O=C(C1=CC=CC(=C1)[N+](=O)[O-])CCN2CCCCCC2

InChI

InChI=1/C15H20N2O3.ClH/c18-15(8-11-16-9-3-1-2-4-10-16)13-6-5-7-14(12-13)17(19)20;/h5-7,12H,1-4,8-11H2;1H

Property Name	Value
Molecular Formula	C15H21N2O3
Molecular Weight	312.12
AlogP	3.47
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	63.45
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H21N2O3

Molecular Weight

312.12

AlogP

3.47

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

63.45

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	13492-21-2
NORMAN SUSDAT
FDA SRS	Y50DZH35VZ

Resources

Reference

CAS NUMBER

13492-21-2

NORMAN SUSDAT

FDA SRS

Y50DZH35VZ

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

3-(HEXAHYDRO-1H-AZEPIN-1-YL)-3'-NITROPROPIOPHENONE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References