EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AFP54F5PFB
EPA CompTox	DTXSID90206695

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AFP54F5PFB

EPA CompTox

DTXSID90206695


InChI Key	HVYIQDPDESDLFU-UHFFFAOYSA-N
Smiles	Nc1nc(Cc2ccccc2)ccc1
InChI	InChI=1S/C12H12N2/c13-12-8-4-7-11(14-12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)

InChI Key

HVYIQDPDESDLFU-UHFFFAOYSA-N

Smiles

Nc1nc(Cc2ccccc2)ccc1

InChI

InChI=1S/C12H12N2/c13-12-8-4-7-11(14-12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)

Property Name	Value
Molecular Formula	C12H12N2
Molecular Weight	184.1
AlogP	2.25
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	38.91
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H12N2

Molecular Weight

184.1

AlogP

2.25

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

38.91

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	57963-09-4
NORMAN SUSDAT
FDA SRS	AFP54F5PFB
PubChem	93902
ChemSpider	84754.0

Resources

Reference

CAS NUMBER

57963-09-4

NORMAN SUSDAT

FDA SRS

AFP54F5PFB

PubChem

93902

ChemSpider

84754.0

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-BENZYLPYRIDIN-2-AMINE

Structure

Physicochemical Descriptors

Cross References