EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90384528

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90384528


InChI Key	RSFYALXYWGNJJH-UHFFFAOYSA-N
Smiles	C1=CC=C(C(=C1)C(=O)NCC2=CC=CC=N2)N
InChI	InChI=1S/C13H13N3O/c14-12-7-2-1-6-11(12)13(17)16-9-10-5-3-4-8-15-10/h1-8H,9,14H2,(H,16,17)

InChI Key

RSFYALXYWGNJJH-UHFFFAOYSA-N

Smiles

C1=CC=C(C(=C1)C(=O)NCC2=CC=CC=N2)N

InChI

InChI=1S/C13H13N3O/c14-12-7-2-1-6-11(12)13(17)16-9-10-5-3-4-8-15-10/h1-8H,9,14H2,(H,16,17)

Property Name	Value
Molecular Formula	C13H13N3O1
Molecular Weight	227.11
AlogP	2.17
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	71.5
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H13N3O1

Molecular Weight

227.11

AlogP

2.17

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

71.5

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	57786-49-9
NORMAN SUSDAT
PubChem	2806935
ChemSpider	2085421.0

Resources

Reference

CAS NUMBER

57786-49-9

NORMAN SUSDAT

PubChem

2806935

ChemSpider

2085421.0

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

2-AMINO-N-[(PYRIDIN-2-YL)METHYL]BENZAMIDE

Structure

Physicochemical Descriptors

Cross References