EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60866023

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60866023


InChI Key	NPBDWXMKLFBNIW-UHFFFAOYSA-N
Smiles	N#CCCN(C1=CC=C(N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C=C1)CC
InChI	InChI=1/C17H16ClN5O2/c1-2-22(11-3-10-19)14-6-4-13(5-7-14)20-21-17-9-8-15(23(24)25)12-16(17)18/h4-9,12H,2-3,11H2,1H3

InChI Key

NPBDWXMKLFBNIW-UHFFFAOYSA-N

Smiles

N#CCCN(C1=CC=C(N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C=C1)CC

InChI

InChI=1/C17H16ClN5O2/c1-2-22(11-3-10-19)14-6-4-13(5-7-14)20-21-17-9-8-15(23(24)25)12-16(17)18/h4-9,12H,2-3,11H2,1H3

Property Name	Value
Molecular Formula	C17H16ClN5O2
Molecular Weight	357.1
AlogP	5.4
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	94.89
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C17H16ClN5O2

Molecular Weight

357.1

AlogP

5.4

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

94.89

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	40880-51-1
NORMAN SUSDAT
PubChem	162026
ChemSpider	21161247.0

Resources

Reference

CAS NUMBER

40880-51-1

NORMAN SUSDAT

PubChem

162026

ChemSpider

21161247.0

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

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Structure

Physicochemical Descriptors

Cross References