EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	0KGA4B4N1H
EPA CompTox	DTXSID90883849

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

0KGA4B4N1H

EPA CompTox

DTXSID90883849


InChI Key	LVTJVPFKMWROEK-UHFFFAOYSA-M
Smiles	[Cl-].[O+]=1C=2C=C(C=CC2C=C3C=CC(=CC13)NC)NC
InChI	InChI=1/C15H15N2O.ClH/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12;/h3-9,16-17H,1-2H3;1H/q+1;/p-1

InChI Key

LVTJVPFKMWROEK-UHFFFAOYSA-M

Smiles

[Cl-].[O+]=1C=2C=C(C=CC2C=C3C=CC(=CC13)NC)NC

InChI

InChI=1/C15H15N2O.ClH/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12;/h3-9,16-17H,1-2H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C15H15N2O
Molecular Weight	274.09
AlogP	0.95
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	35.36
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H15N2O

Molecular Weight

274.09

AlogP

0.95

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

35.36

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	2465-29-4
NORMAN SUSDAT
FDA SRS	0KGA4B4N1H

Resources

Reference

CAS NUMBER

2465-29-4

NORMAN SUSDAT

FDA SRS

0KGA4B4N1H

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

3,6-BIS(METHYLAMINO)XANTHYLIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References