EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID80190074

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID80190074


InChI Key	MUBWEXZDRIKTRS-UHFFFAOYSA-M
Smiles	[Cl-].O=[N+]([O-])C1=CC=CC(=C1)C[N+]2=CC=CC=3C=CC=CC32
InChI	InChI=1/C16H13N2O2.ClH/c19-18(20)15-8-3-5-13(11-15)12-17-10-4-7-14-6-1-2-9-16(14)17;/h1-11H,12H2;1H/q+1;/p-1

InChI Key

MUBWEXZDRIKTRS-UHFFFAOYSA-M

Smiles

[Cl-].O=[N+]([O-])C1=CC=CC(=C1)C[N+]2=CC=CC=3C=CC=CC32

InChI

InChI=1/C16H13N2O2.ClH/c19-18(20)15-8-3-5-13(11-15)12-17-10-4-7-14-6-1-2-9-16(14)17;/h1-11H,12H2;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C16H14N2O2
Molecular Weight	300.07
AlogP	0.09
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	47.02
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H14N2O2

Molecular Weight

300.07

AlogP

0.09

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

47.02

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	36586-67-1
NORMAN SUSDAT
PubChem	16205095

Resources

Reference

CAS NUMBER

36586-67-1

NORMAN SUSDAT

PubChem

16205095

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1-[(3-NITROPHENYL)METHYL]QUINOLINIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References