EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KB19HWM93G
EPA CompTox	DTXSID10199994

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KB19HWM93G

EPA CompTox

DTXSID10199994


InChI Key	VVTSPTCBHTWXMD-UHFFFAOYSA-N
Smiles	Nc1c[nH+]c(cc1)N1CCOCC1
InChI	InChI=1S/C9H13N3O/c10-8-1-2-9(11-7-8)12-3-5-13-6-4-12/h1-2,7H,3-6,10H2

InChI Key

VVTSPTCBHTWXMD-UHFFFAOYSA-N

Smiles

Nc1c[nH+]c(cc1)N1CCOCC1

InChI

InChI=1S/C9H13N3O/c10-8-1-2-9(11-7-8)12-3-5-13-6-4-12/h1-2,7H,3-6,10H2

Property Name	Value
Molecular Formula	C9H13N3O1
Molecular Weight	179.11
AlogP	0.5
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	51.38
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H13N3O1

Molecular Weight

179.11

AlogP

0.5

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

51.38

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	52023-68-4
NORMAN SUSDAT
FDA SRS	KB19HWM93G
PubChem	104059
ChemSpider	6654.0

Resources

Reference

CAS NUMBER

52023-68-4

NORMAN SUSDAT

FDA SRS

KB19HWM93G

PubChem

104059

ChemSpider

6654.0

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

6-(MORPHOLINO)PYRIDIN-3-AMINE

Structure

Physicochemical Descriptors

Cross References