EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID9071349

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID9071349


InChI Key	LLLILZLFKGJCCV-UHFFFAOYSA-M
Smiles	COS(=O)(=O)[O-].CN(N=Cc1cc[n+](C)cc1)c1ccccc1
InChI	InChI=1S/C14H16N3/c1-16-10-8-13(9-11-16)12-15-17(2)14-6-4-3-5-7-14/h3-12H,1-2H3/q+1

InChI Key

LLLILZLFKGJCCV-UHFFFAOYSA-M

Smiles

COS(=O)(=O)[O-].CN(N=Cc1cc[n+](C)cc1)c1ccccc1

InChI

InChI=1S/C14H16N3/c1-16-10-8-13(9-11-16)12-15-17(2)14-6-4-3-5-7-14/h3-12H,1-2H3/q+1

Property Name	Value
Molecular Formula	C14H16N3
Molecular Weight	226.13
AlogP	3.27
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	18.61
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H16N3

Molecular Weight

226.13

AlogP

3.27

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

18.61

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	68259-00-7
NORMAN SUSDAT
PubChem	9576503
ChemSpider	7850947.0

Resources

Reference

CAS NUMBER

68259-00-7

NORMAN SUSDAT

PubChem

9576503

ChemSpider

7850947.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

PYRIDINIUM, 1-METHYL-4-[(METHYLPHENYLHYDRAZONO)METHYL]-, METHYL SULFATE

Structure

Physicochemical Descriptors

Cross References